[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate

C106H102Br6F6O26S — CID 160935921

IUPAC[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
SMILESCCOc1cccc(OC(=O)OC)c1COc1cc(F)c(C)cc1Br.CCc1cccc(OC(=O)OC)c1COc1cc(F)c(C)cc1Br.COC(=O)Oc1cccc(C)c1COc1cc(F)c(C)cc1Br.COC(=O)Oc1cccc(C2CC2)c1COc1cc(F)c(C)cc1Br.COC(=O)Oc1cccc(CO)c1COc1cc(F)c(C)cc1Br.COC(=O)Oc1cccc(CS)c1COc1cc(F)c(C)cc1Br
InChIInChI=1S/C19H18BrFO4.C18H18BrFO5.C18H18BrFO4.C17H16BrFO5.C17H16BrFO4S.C17H16BrFO4/c1-11-8-15(20)18(9-16(11)21)24-10-14-13(12-6-7-12)4-3-5-17(14)25-19(22)23-2;1-4-23-15-6-5-7-16(25-18(21)22-3)12(15)10-24-17-9-14(20)11(2)8-13(17)19;1-4-12-6-5-7-16(24-18(21)22-3)13(12)10-23-17-9-15(20)11(2)8-14(17)19;1-10-6-13(18)16(7-14(10)19)23-9-12-11(8-20)4-3-5-15(12)24-17(21)22-2;1-10-6-13(18)16(7-14(10)19)22-8-12-11(9-24)4-3-5-15(12)23-17(20)21-2;1-10-5-4-6-15(23-17(20)21-3)12(10)9-22-16-8-14(19)11(2)7-13(16)18/h3-5,8-9,12H,6-7,10H2,1-2H3;5-9H,4,10H2,1-3H3;5-9H,4,10H2,1-3H3;3-7,20H,8-9H2,1-2H3;3-7,24H,8-9H2,1-2H3;4-8H,9H2,1-3H3
InChIKeySTWHVLCQRREQAB-UHFFFAOYSA-N
MW2417.43 g/mol
LogP29.79
Rot. Bonds30

About [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate

[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate (PubChem CID 160935921) has the molecular formula C106H102Br6F6O26S and a molecular weight of 2417.43 g/mol. Its IUPAC name is [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
PubChem CID160935921
Molecular FormulaC106H102Br6F6O26S
Molecular Weight2417.43 g/mol
Exact Mass2410.14
IUPAC Name[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
SMILESCCOc1cccc(OC(=O)OC)c1COc1cc(F)c(C)cc1Br.CCc1cccc(OC(=O)OC)c1COc1cc(F)c(C)cc1Br.COC(=O)Oc1cccc(C)c1COc1cc(F)c(C)cc1Br.COC(=O)Oc1cccc(C2CC2)c1COc1cc(F)c(C)cc1Br.COC(=O)Oc1cccc(CO)c1COc1cc(F)c(C)cc1Br.COC(=O)Oc1cccc(CS)c1COc1cc(F)c(C)cc1Br
InChIInChI=1S/C19H18BrFO4.C18H18BrFO5.C18H18BrFO4.C17H16BrFO5.C17H16BrFO4S.C17H16BrFO4/c1-11-8-15(20)18(9-16(11)21)24-10-14-13(12-6-7-12)4-3-5-17(14)25-19(22)23-2;1-4-23-15-6-5-7-16(25-18(21)22-3)12(15)10-24-17-9-14(20)11(2)8-13(17)19;1-4-12-6-5-7-16(24-18(21)22-3)13(12)10-23-17-9-15(20)11(2)8-14(17)19;1-10-6-13(18)16(7-14(10)19)23-9-12-11(8-20)4-3-5-15(12)24-17(21)22-2;1-10-6-13(18)16(7-14(10)19)22-8-12-11(9-24)4-3-5-15(12)23-17(20)21-2;1-10-5-4-6-15(23-17(20)21-3)12(10)9-22-16-8-14(19)11(2)7-13(16)18/h3-5,8-9,12H,6-7,10H2,1-2H3;5-9H,4,10H2,1-3H3;5-9H,4,10H2,1-3H3;3-7,20H,8-9H2,1-2H3;3-7,24H,8-9H2,1-2H3;4-8H,9H2,1-3H3
InChIKeySTWHVLCQRREQAB-UHFFFAOYSA-N
XLogP29.79
TPSA298.02 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002417.43
LogP ≤ 529.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate with MolForge

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Related Compounds

[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] propanoate;[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] propanoate;[3-ethyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] propanoate;[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate;[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate
CID 159517464
[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
CID 122645516
[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645562
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122649843
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645764
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645686
[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122649200
methyl N-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl]carbamate;methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-ethoxyphenyl]carbamate;methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-ethylphenyl]carbamate;methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl]carbamate;bis(methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-methylphenyl]carbamate)
CID 159854975
methyl N-[3-cyclopropyl-2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]phenyl]-N-hydroxycarbamate;methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethoxyphenyl]-N-hydroxycarbamate;methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl]-N-hydroxycarbamate;methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate;bis(methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate)
CID 162117501
methyl N-[3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethylphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]carbamate;bis(methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]carbamate)
CID 161276136
[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
CID 122645682

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate?
The IUPAC name of [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate (CID 160935921) is [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate.
What is the SMILES notation for [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate?
The canonical SMILES for [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate is CCOc1cccc(OC(=O)OC)c1COc1cc(F)c(C)cc1Br.CCc1cccc(OC(=O)OC)c1COc1cc(F)c(C)cc1Br.COC(=O)Oc1cccc(C)c1COc1cc(F)c(C)cc1Br.COC(=O)Oc1cccc(C2CC2)c1COc1cc(F)c(C)cc1Br.COC(=O)Oc1cccc(CO)c1COc1cc(F)c(C)cc1Br.COC(=O)Oc1cccc(CS)c1COc1cc(F)c(C)cc1Br.
What is the InChIKey of [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate?
The InChIKey is STWHVLCQRREQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFO4.C18H18BrFO5.C18H18BrFO4.C17H16BrFO5.C17H16BrFO4S.C17H16BrFO4/c1-11-8-15(20)18(9-16(11)21)24-10-14-13(12-6-7-12)4-3-5-17(14)25-19(22)23-2;1-4-23-15-6-5-7-16(25-18(21)22-3)12(15)10-24-17-9-14(20)11(2)8-13(17)19;1-4-12-6-5-7-16(24-18(21)22-3)13(12)10-23-17-9-15(20)11(2)8-14(17)19;1-10-6-13(18)16(7-14(10)19)23-9-12-11(8-20)4-3-5-15(12)24-17(21)22-2;1-10-6-13(18)16(7-14(10)19)22-8-12-11(9-24)4-3-5-15(12)23-17(20)21-2;1-10-5-4-6-15(23-17(20)21-3)12(10)9-22-16-8-14(19)11(2)7-13(16)18/h3-5,8-9,12H,6-7,10H2,1-2H3;5-9H,4,10H2,1-3H3;5-9H,4,10H2,1-3H3;3-7,20H,8-9H2,1-2H3;3-7,24H,8-9H2,1-2H3;4-8H,9H2,1-3H3.
What are the key properties of [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate?
[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate has a molecular weight of 2417.43 g/mol, XLogP of 29.79, 30 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate is sourced from PubChem (CID 160935921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).