[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate

C18H18BrFO4 — CID 122645516

IUPAC[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
SMILESCCc1cccc(OC(=O)OC)c1COc1cc(F)c(C)cc1Br
InChIInChI=1S/C18H18BrFO4/c1-4-12-6-5-7-16(24-18(21)22-3)13(12)10-23-17-9-15(20)11(2)8-14(17)19/h5-9H,4,10H2,1-3H3
InChIKeyUTIZDBBTOZKASX-UHFFFAOYSA-N
MW397.24 g/mol
LogP5.18
Rot. Bonds5

About [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate

[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate (PubChem CID 122645516) has the molecular formula C18H18BrFO4 and a molecular weight of 397.24 g/mol. Its IUPAC name is [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
PubChem CID122645516
Molecular FormulaC18H18BrFO4
Molecular Weight397.24 g/mol
Exact Mass396.04
IUPAC Name[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
SMILESCCc1cccc(OC(=O)OC)c1COc1cc(F)c(C)cc1Br
InChIInChI=1S/C18H18BrFO4/c1-4-12-6-5-7-16(24-18(21)22-3)13(12)10-23-17-9-15(20)11(2)8-14(17)19/h5-9H,4,10H2,1-3H3
InChIKeyUTIZDBBTOZKASX-UHFFFAOYSA-N
XLogP5.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.24
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649370
[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
[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate
CID 122649821
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484
[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
CID 122645682
[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122649200
[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645722
[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645562
[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122649843
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate?
The IUPAC name of [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate (CID 122645516) is [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate.
What is the SMILES notation for [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate?
The canonical SMILES for [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate is CCc1cccc(OC(=O)OC)c1COc1cc(F)c(C)cc1Br.
What is the InChIKey of [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate?
The InChIKey is UTIZDBBTOZKASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFO4/c1-4-12-6-5-7-16(24-18(21)22-3)13(12)10-23-17-9-15(20)11(2)8-14(17)19/h5-9H,4,10H2,1-3H3.
What are the key properties of [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate?
[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate has a molecular weight of 397.24 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate is sourced from PubChem (CID 122645516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).