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

C26H15Cl2F2NO3 — CID 66547484

IUPAC[2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H15Cl2F2NO3/c27-17-4-1-15(2-5-17)26(33)34-24-12-3-16(21-11-8-19(29)14-23(21)30)13-22(24)25(32)31-20-9-6-18(28)7-10-20/h1-14H,(H,31,32)
InChIKeyJQFSSAHAIVDKQW-UHFFFAOYSA-N
MW498.31 g/mol
LogP7.41
Rot. Bonds5

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

[2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate (PubChem CID 66547484) has the molecular formula C26H15Cl2F2NO3 and a molecular weight of 498.31 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
PubChem CID66547484
Molecular FormulaC26H15Cl2F2NO3
Molecular Weight498.31 g/mol
Exact Mass497.04
IUPAC Name[2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H15Cl2F2NO3/c27-17-4-1-15(2-5-17)26(33)34-24-12-3-16(21-11-8-19(29)14-23(21)30)13-22(24)25(32)31-20-9-6-18(28)7-10-20/h1-14H,(H,31,32)
InChIKeyJQFSSAHAIVDKQW-UHFFFAOYSA-N
XLogP7.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.31
LogP ≤ 57.41
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

[4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate
CID 66547485
[4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate
CID 66547823
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66548160
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate
CID 45268314
N-(3-chloro-4-fluorophenyl)-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 175663537
[4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate
CID 53234258
[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate
CID 45268306
[4-chloro-2-[(4-fluorophenyl)carbamoyl]phenyl] N,N-dimethylcarbamate
CID 118707131
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415
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
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-2,4-difluorobenzamide
CID 3754740
N-(4-cyanophenyl)-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 71812072

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate (CID 66547484) is [2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate is O=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate?
The InChIKey is JQFSSAHAIVDKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl2F2NO3/c27-17-4-1-15(2-5-17)26(33)34-24-12-3-16(21-11-8-19(29)14-23(21)30)13-22(24)25(32)31-20-9-6-18(28)7-10-20/h1-14H,(H,31,32).
What are the key properties of [2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate?
[2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate has a molecular weight of 498.31 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate is sourced from PubChem (CID 66547484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).