[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

C118H132F6O20S — CID 159517464

IUPAC[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
SMILESCCC(=O)Oc1cccc(C)c1COc1cc(C)c(C)cc1F.CCC(=O)Oc1cccc(C2CC2)c1COc1cc(C)c(C)cc1F.CCC(=O)Oc1cccc(CC)c1COc1cc(C)c(C)cc1F.CCC(=O)Oc1cccc(CO)c1COc1cc(C)c(C)cc1F.CCC(=O)Oc1cccc(CS)c1COc1cc(C)c(C)cc1F.CCOc1cccc(OC(=O)CC)c1COc1cc(C)c(C)cc1F
InChIInChI=1S/C21H23FO3.C20H23FO4.C20H23FO3.C19H21FO4.C19H21FO3S.C19H21FO3/c1-4-21(23)25-19-7-5-6-16(15-8-9-15)17(19)12-24-20-11-14(3)13(2)10-18(20)22;1-5-20(22)25-18-9-7-8-17(23-6-2)15(18)12-24-19-11-14(4)13(3)10-16(19)21;1-5-15-8-7-9-18(24-20(22)6-2)16(15)12-23-19-11-14(4)13(3)10-17(19)21;1-4-19(22)24-17-7-5-6-14(10-21)15(17)11-23-18-9-13(3)12(2)8-16(18)20;1-4-19(21)23-17-7-5-6-14(11-24)15(17)10-22-18-9-13(3)12(2)8-16(18)20;1-5-19(21)23-17-8-6-7-12(2)15(17)11-22-18-10-14(4)13(3)9-16(18)20/h5-7,10-11,15H,4,8-9,12H2,1-3H3;7-11H,5-6,12H2,1-4H3;7-11H,5-6,12H2,1-4H3;5-9,21H,4,10-11H2,1-3H3;5-9,24H,4,10-11H2,1-3H3;6-10H,5,11H2,1-4H3
InChIKeyMBJRYZRPAMKLSJ-UHFFFAOYSA-N
MW2016.39 g/mol
LogP28.09
Rot. Bonds36

About [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

[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 (PubChem CID 159517464) has the molecular formula C118H132F6O20S and a molecular weight of 2016.39 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159517464
Molecular FormulaC118H132F6O20S
Molecular Weight2016.39 g/mol
Exact Mass2014.89
IUPAC Name[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
SMILESCCC(=O)Oc1cccc(C)c1COc1cc(C)c(C)cc1F.CCC(=O)Oc1cccc(C2CC2)c1COc1cc(C)c(C)cc1F.CCC(=O)Oc1cccc(CC)c1COc1cc(C)c(C)cc1F.CCC(=O)Oc1cccc(CO)c1COc1cc(C)c(C)cc1F.CCC(=O)Oc1cccc(CS)c1COc1cc(C)c(C)cc1F.CCOc1cccc(OC(=O)CC)c1COc1cc(C)c(C)cc1F
InChIInChI=1S/C21H23FO3.C20H23FO4.C20H23FO3.C19H21FO4.C19H21FO3S.C19H21FO3/c1-4-21(23)25-19-7-5-6-16(15-8-9-15)17(19)12-24-20-11-14(3)13(2)10-18(20)22;1-5-20(22)25-18-9-7-8-17(23-6-2)15(18)12-24-19-11-14(4)13(3)10-16(19)21;1-5-15-8-7-9-18(24-20(22)6-2)16(15)12-23-19-11-14(4)13(3)10-17(19)21;1-4-19(22)24-17-7-5-6-14(10-21)15(17)11-23-18-9-13(3)12(2)8-16(18)20;1-4-19(21)23-17-7-5-6-14(11-24)15(17)10-22-18-9-13(3)12(2)8-16(18)20;1-5-19(21)23-17-8-6-7-12(2)15(17)11-22-18-10-14(4)13(3)9-16(18)20/h5-7,10-11,15H,4,8-9,12H2,1-3H3;7-11H,5-6,12H2,1-4H3;7-11H,5-6,12H2,1-4H3;5-9,21H,4,10-11H2,1-3H3;5-9,24H,4,10-11H2,1-3H3;6-10H,5,11H2,1-4H3
InChIKeyMBJRYZRPAMKLSJ-UHFFFAOYSA-N
XLogP28.09
TPSA242.64 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002016.39
LogP ≤ 528.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646138
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645686
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 159459159
[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
CID 122645682
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645764
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
[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate)
CID 160898470
[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(=O)Oc1cccc(C)c1COc1cc(C)c(C)cc1F.CCC(=O)Oc1cccc(C2CC2)c1COc1cc(C)c(C)cc1F.CCC(=O)Oc1cccc(CC)c1COc1cc(C)c(C)cc1F.CCC(=O)Oc1cccc(CO)c1COc1cc(C)c(C)cc1F.CCC(=O)Oc1cccc(CS)c1COc1cc(C)c(C)cc1F.CCOc1cccc(OC(=O)CC)c1COc1cc(C)c(C)cc1F.
What is the InChIKey of [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?
The InChIKey is MBJRYZRPAMKLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO3.C20H23FO4.C20H23FO3.C19H21FO4.C19H21FO3S.C19H21FO3/c1-4-21(23)25-19-7-5-6-16(15-8-9-15)17(19)12-24-20-11-14(3)13(2)10-18(20)22;1-5-20(22)25-18-9-7-8-17(23-6-2)15(18)12-24-19-11-14(4)13(3)10-16(19)21;1-5-15-8-7-9-18(24-20(22)6-2)16(15)12-23-19-11-14(4)13(3)10-17(19)21;1-4-19(22)24-17-7-5-6-14(10-21)15(17)11-23-18-9-13(3)12(2)8-16(18)20;1-4-19(21)23-17-7-5-6-14(11-24)15(17)10-22-18-9-13(3)12(2)8-16(18)20;1-5-19(21)23-17-8-6-7-12(2)15(17)11-22-18-10-14(4)13(3)9-16(18)20/h5-7,10-11,15H,4,8-9,12H2,1-3H3;7-11H,5-6,12H2,1-4H3;7-11H,5-6,12H2,1-4H3;5-9,21H,4,10-11H2,1-3H3;5-9,24H,4,10-11H2,1-3H3;6-10H,5,11H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 2016.39 g/mol, XLogP of 28.09, 36 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159517464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).