[4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate

C27H18ClF2NO4 — CID 66547485

IUPAC[4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H18ClF2NO4/c1-34-25-5-3-2-4-23(25)31-26(32)21-14-17(20-12-11-19(29)15-22(20)30)8-13-24(21)35-27(33)16-6-9-18(28)10-7-16/h2-15H,1H3,(H,31,32)
InChIKeyPSDUAWBRDQALBA-UHFFFAOYSA-N
MW493.89 g/mol
LogP6.77
Rot. Bonds6

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

[4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate (PubChem CID 66547485) has the molecular formula C27H18ClF2NO4 and a molecular weight of 493.89 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate
PubChem CID66547485
Molecular FormulaC27H18ClF2NO4
Molecular Weight493.89 g/mol
Exact Mass493.09
IUPAC Name[4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H18ClF2NO4/c1-34-25-5-3-2-4-23(25)31-26(32)21-14-17(20-12-11-19(29)15-22(20)30)8-13-24(21)35-27(33)16-6-9-18(28)10-7-16/h2-15H,1H3,(H,31,32)
InChIKeyPSDUAWBRDQALBA-UHFFFAOYSA-N
XLogP6.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.89
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66547484
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate
CID 45268314
[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate
CID 45268306
[4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate
CID 66547823
[4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate
CID 77461041
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4168814
N-(5-bromo-2-methoxyphenyl)-2,4-difluorobenzamide
CID 47317531
5-fluoro-2-methoxy-N-(2-methylphenyl)benzamide
CID 31065487
N-[2-[(5-chloro-2-methoxybenzoyl)amino]-4-fluorophenyl]pyridine-2-carboxamide
CID 55834271
N-[2-(difluoromethoxy)phenyl]-5-fluoro-2-methoxybenzamide
CID 31079743
1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate
CID 59168437
2-bromo-N-(5-chloro-2-methoxyphenyl)-4-fluorobenzamide
CID 9191956

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate (CID 66547485) is [4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate is COc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate?
The InChIKey is PSDUAWBRDQALBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF2NO4/c1-34-25-5-3-2-4-23(25)31-26(32)21-14-17(20-12-11-19(29)15-22(20)30)8-13-24(21)35-27(33)16-6-9-18(28)10-7-16/h2-15H,1H3,(H,31,32).
What are the key properties of [4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate?
[4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate has a molecular weight of 493.89 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 66547485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).