[4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate

C27H18F2N2O5 — CID 66547823

IUPAC[4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate
SMILESCc1ccc(NC(=O)c2cc(-c3ccc(F)cc3F)ccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H18F2N2O5/c1-16-2-8-20(9-3-16)30-26(32)23-14-18(22-12-7-19(28)15-24(22)29)6-13-25(23)36-27(33)17-4-10-21(11-5-17)31(34)35/h2-15H,1H3,(H,30,32)
InChIKeyKFKLDLYQOYYCSB-UHFFFAOYSA-N
MW488.45 g/mol
LogP6.32
Rot. Bonds6

About [4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate

[4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate (PubChem CID 66547823) has the molecular formula C27H18F2N2O5 and a molecular weight of 488.45 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate
PubChem CID66547823
Molecular FormulaC27H18F2N2O5
Molecular Weight488.45 g/mol
Exact Mass488.12
IUPAC Name[4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate
SMILESCc1ccc(NC(=O)c2cc(-c3ccc(F)cc3F)ccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H18F2N2O5/c1-16-2-8-20(9-3-16)30-26(32)23-14-18(22-12-7-19(28)15-24(22)29)6-13-25(23)36-27(33)17-4-10-21(11-5-17)31(34)35/h2-15H,1H3,(H,30,32)
InChIKeyKFKLDLYQOYYCSB-UHFFFAOYSA-N
XLogP6.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-methoxy-2-methylbenzoate
CID 53234257
[4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate
CID 53234258
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 67342960
[4-[(2-methoxybenzoyl)amino]phenyl] 4-nitrobenzoate
CID 26190244
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate
CID 45268314
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate
CID 3976905
2-amino-5-fluoro-N-(4-nitrophenyl)benzamide
CID 43245709
[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate
CID 45268306

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate (CID 66547823) is [4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate is Cc1ccc(NC(=O)c2cc(-c3ccc(F)cc3F)ccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate?
The InChIKey is KFKLDLYQOYYCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N2O5/c1-16-2-8-20(9-3-16)30-26(32)23-14-18(22-12-7-19(28)15-24(22)29)6-13-25(23)36-27(33)17-4-10-21(11-5-17)31(34)35/h2-15H,1H3,(H,30,32).
What are the key properties of [4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate?
[4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate has a molecular weight of 488.45 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 66547823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).