[3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate

C21H17ClFNO3 — CID 70228491

IUPAC[3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate
SMILESCOc1ccc(Cc2cccc(OC(N)=O)c2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H17ClFNO3/c1-26-18-9-8-15(10-13-4-2-7-17(11-13)27-21(24)25)20(23)19(18)14-5-3-6-16(22)12-14/h2-9,11-12H,10H2,1H3,(H2,24,25)
InChIKeyJQCJZRGSTBIJTR-UHFFFAOYSA-N
MW385.82 g/mol
LogP5.20
Rot. Bonds5

About [3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate

[3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate (PubChem CID 70228491) has the molecular formula C21H17ClFNO3 and a molecular weight of 385.82 g/mol. Its IUPAC name is [3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate.

Molecular Properties

Compound Name[3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate
PubChem CID70228491
Molecular FormulaC21H17ClFNO3
Molecular Weight385.82 g/mol
Exact Mass385.09
IUPAC Name[3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate
SMILESCOc1ccc(Cc2cccc(OC(N)=O)c2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H17ClFNO3/c1-26-18-9-8-15(10-13-4-2-7-17(11-13)27-21(24)25)20(23)19(18)14-5-3-6-16(22)12-14/h2-9,11-12H,10H2,1H3,(H2,24,25)
InChIKeyJQCJZRGSTBIJTR-UHFFFAOYSA-N
XLogP5.20
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.82
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate?
The IUPAC name of [3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate (CID 70228491) is [3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate.
What is the SMILES notation for [3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate?
The canonical SMILES for [3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate is COc1ccc(Cc2cccc(OC(N)=O)c2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of [3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate?
The InChIKey is JQCJZRGSTBIJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO3/c1-26-18-9-8-15(10-13-4-2-7-17(11-13)27-21(24)25)20(23)19(18)14-5-3-6-16(22)12-14/h2-9,11-12H,10H2,1H3,(H2,24,25).
What are the key properties of [3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate?
[3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate has a molecular weight of 385.82 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenyl] carbamate is sourced from PubChem (CID 70228491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).