4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid

C21H13ClN2O8 — CID 18506214

IUPAC4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13ClN2O8/c22-15-8-5-11(9-17(15)24(30)31)19(25)23-16-3-1-2-4-18(16)32-12-6-7-13(20(26)27)14(10-12)21(28)29/h1-10H,(H,23,25)(H,26,27)(H,28,29)
InChIKeyCFNUUEVIEUIVFH-UHFFFAOYSA-N
MW456.79 g/mol
LogP4.69
Rot. Bonds7

About 4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid

4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid (PubChem CID 18506214) has the molecular formula C21H13ClN2O8 and a molecular weight of 456.79 g/mol. Its IUPAC name is 4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid
PubChem CID18506214
Molecular FormulaC21H13ClN2O8
Molecular Weight456.79 g/mol
Exact Mass456.04
IUPAC Name4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13ClN2O8/c22-15-8-5-11(9-17(15)24(30)31)19(25)23-16-3-1-2-4-18(16)32-12-6-7-13(20(26)27)14(10-12)21(28)29/h1-10H,(H,23,25)(H,26,27)(H,28,29)
InChIKeyCFNUUEVIEUIVFH-UHFFFAOYSA-N
XLogP4.69
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.79
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
CID 18506122
4-[2-[(2-carboxybenzoyl)amino]phenoxy]phthalic acid
CID 18506111
4-[2-[(4-acetamidobenzoyl)amino]phenoxy]phthalic acid
CID 18506130
4-methyl-3-nitro-N-(2-phenoxyphenyl)benzamide
CID 3405198
2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid
CID 45345771
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide
CID 17111361
4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1340542
2,4-dinitro-N-(2-phenoxyphenyl)benzamide
CID 4693634
2-(4-chloro-3-nitrobenzoyl)-N-(2,4-dimethoxyphenyl)benzamide
CID 2558490
N-[2-(3-fluorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 52725278
4-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 4933099

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The IUPAC name of 4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid (CID 18506214) is 4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid is O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The InChIKey is CFNUUEVIEUIVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O8/c22-15-8-5-11(9-17(15)24(30)31)19(25)23-16-3-1-2-4-18(16)32-12-6-7-13(20(26)27)14(10-12)21(28)29/h1-10H,(H,23,25)(H,26,27)(H,28,29).
What are the key properties of 4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid?
4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid has a molecular weight of 456.79 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 18506214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).