[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate

C20H11Cl2N3O7 — CID 3976905

IUPAC[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H11Cl2N3O7/c21-12-3-8-18(32-20(27)11-1-4-13(5-2-11)24(28)29)15(9-12)19(26)23-17-7-6-14(25(30)31)10-16(17)22/h1-10H,(H,23,26)
InChIKeyWXRNVTZNMJWULS-UHFFFAOYSA-N
MW476.23 g/mol
LogP5.28
Rot. Bonds6

About [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate

[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate (PubChem CID 3976905) has the molecular formula C20H11Cl2N3O7 and a molecular weight of 476.23 g/mol. Its IUPAC name is [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate
PubChem CID3976905
Molecular FormulaC20H11Cl2N3O7
Molecular Weight476.23 g/mol
Exact Mass475.00
IUPAC Name[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H11Cl2N3O7/c21-12-3-8-18(32-20(27)11-1-4-13(5-2-11)24(28)29)15(9-12)19(26)23-17-7-6-14(25(30)31)10-16(17)22/h1-10H,(H,23,26)
InChIKeyWXRNVTZNMJWULS-UHFFFAOYSA-N
XLogP5.28
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.23
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-2-[(2-chloro-4-nitrophenyl)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

[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate
CID 14126819
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate
CID 178041049
5-chloro-N-(2-chloro-4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxybenzamide
CID 71312570
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 130230135
2-aminoethanol;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
CID 14992
5-chloro-N-(2-chloro-4-nitrophenyl)-2-(2-morpholin-4-ylethoxy)benzamide
CID 71527591
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
N-(2-chloro-4-nitrophenyl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 2896964
methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate
CID 28587997
2-amino-4-bromo-N-(2-chloro-4-nitrophenyl)benzamide
CID 79704221
3-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-nitrobenzamide
CID 5193542

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate (CID 3976905) is [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate is O=C(Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate?
The InChIKey is WXRNVTZNMJWULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N3O7/c21-12-3-8-18(32-20(27)11-1-4-13(5-2-11)24(28)29)15(9-12)19(26)23-17-7-6-14(25(30)31)10-16(17)22/h1-10H,(H,23,26).
What are the key properties of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate?
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate has a molecular weight of 476.23 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 3976905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).