[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate

C27H18ClF2NO3 — CID 66548160

IUPAC[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H18ClF2NO3/c28-20-9-6-18(7-10-20)27(33)34-25-13-8-19(22-12-11-21(29)15-24(22)30)14-23(25)26(32)31-16-17-4-2-1-3-5-17/h1-15H,16H2,(H,31,32)
InChIKeyZLWWDKHHEDCYJS-UHFFFAOYSA-N
MW477.89 g/mol
LogP6.43
Rot. Bonds6

About [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate

[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate (PubChem CID 66548160) has the molecular formula C27H18ClF2NO3 and a molecular weight of 477.89 g/mol. Its IUPAC name is [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
PubChem CID66548160
Molecular FormulaC27H18ClF2NO3
Molecular Weight477.89 g/mol
Exact Mass477.09
IUPAC Name[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H18ClF2NO3/c28-20-9-6-18(7-10-20)27(33)34-25-13-8-19(22-12-11-21(29)15-24(22)30)14-23(25)26(32)31-16-17-4-2-1-3-5-17/h1-15H,16H2,(H,31,32)
InChIKeyZLWWDKHHEDCYJS-UHFFFAOYSA-N
XLogP6.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.89
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate
CID 45268314
[2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66547484
[4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate
CID 66547485
[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate
CID 45268306
4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
CID 162055040
methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
CID 154628595
[4-(2,4-difluorophenyl)-2-(morpholine-4-carbonyl)phenyl] benzoate
CID 45268223
2-amino-N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 62073957
[4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate
CID 66547823
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate?
The IUPAC name of [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate (CID 66548160) is [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate is O=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)NCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate?
The InChIKey is ZLWWDKHHEDCYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF2NO3/c28-20-9-6-18(7-10-20)27(33)34-25-13-8-19(22-12-11-21(29)15-24(22)30)14-23(25)26(32)31-16-17-4-2-1-3-5-17/h1-15H,16H2,(H,31,32).
What are the key properties of [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate?
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate has a molecular weight of 477.89 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate is sourced from PubChem (CID 66548160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).