5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid

C28H16Cl2N4O10 — CID 5121715

IUPAC5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c(C(=O)O)c2)cc1C(=O)O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C28H16Cl2N4O10/c29-21-5-3-15(33(41)42)11-17(21)25(35)31-23-7-1-13(9-19(23)27(37)38)14-2-8-24(20(10-14)28(39)40)32-26(36)18-12-16(34(43)44)4-6-22(18)30/h1-12H,(H,31,35)(H,32,36)(H,37,38)(H,39,40)
InChIKeySXZWOYJRLMBNKQ-UHFFFAOYSA-N
MW639.36 g/mol
LogP6.38
Rot. Bonds9

About 5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid

5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid (PubChem CID 5121715) has the molecular formula C28H16Cl2N4O10 and a molecular weight of 639.36 g/mol. Its IUPAC name is 5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid
PubChem CID5121715
Molecular FormulaC28H16Cl2N4O10
Molecular Weight639.36 g/mol
Exact Mass638.02
IUPAC Name5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c(C(=O)O)c2)cc1C(=O)O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C28H16Cl2N4O10/c29-21-5-3-15(33(41)42)11-17(21)25(35)31-23-7-1-13(9-19(23)27(37)38)14-2-8-24(20(10-14)28(39)40)32-26(36)18-12-16(34(43)44)4-6-22(18)30/h1-12H,(H,31,35)(H,32,36)(H,37,38)(H,39,40)
InChIKeySXZWOYJRLMBNKQ-UHFFFAOYSA-N
XLogP6.38
TPSA219.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.36
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
N-(2-benzoyl-4-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 1354566
CID 161054765
CID 161054765
2-chloro-N-(2,4-difluorophenyl)-5-nitrobenzamide
CID 776265
N-(5-bromo-2-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 62908559
2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 1114790
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
N-(2-bromo-5-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 81270163
2-chloro-N-(2,5-difluorophenyl)-5-nitrobenzamide
CID 7770244

Frequently Asked Questions

What is the IUPAC name of 5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid?
The IUPAC name of 5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid (CID 5121715) is 5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid is O=C(Nc1ccc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c(C(=O)O)c2)cc1C(=O)O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid?
The InChIKey is SXZWOYJRLMBNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2N4O10/c29-21-5-3-15(33(41)42)11-17(21)25(35)31-23-7-1-13(9-19(23)27(37)38)14-2-8-24(20(10-14)28(39)40)32-26(36)18-12-16(34(43)44)4-6-22(18)30/h1-12H,(H,31,35)(H,32,36)(H,37,38)(H,39,40).
What are the key properties of 5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid?
5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid has a molecular weight of 639.36 g/mol, XLogP of 6.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid is sourced from PubChem (CID 5121715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).