4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid

C20H14Cl2N2O4 — CID 23378613

IUPAC4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2c(Cl)cccc2NOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H14Cl2N2O4/c21-13-6-10-15(11-7-13)28-24-17-3-1-2-16(22)18(17)19(25)23-14-8-4-12(5-9-14)20(26)27/h1-11,24H,(H,23,25)(H,26,27)
InChIKeyBSDITHNHQHYUTJ-UHFFFAOYSA-N
MW417.25 g/mol
LogP5.35
Rot. Bonds6

About 4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid

4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid (PubChem CID 23378613) has the molecular formula C20H14Cl2N2O4 and a molecular weight of 417.25 g/mol. Its IUPAC name is 4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid
PubChem CID23378613
Molecular FormulaC20H14Cl2N2O4
Molecular Weight417.25 g/mol
Exact Mass416.03
IUPAC Name4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2c(Cl)cccc2NOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H14Cl2N2O4/c21-13-6-10-15(11-7-13)28-24-17-3-1-2-16(22)18(17)19(25)23-14-8-4-12(5-9-14)20(26)27/h1-11,24H,(H,23,25)(H,26,27)
InChIKeyBSDITHNHQHYUTJ-UHFFFAOYSA-N
XLogP5.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.25
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-chloro-6-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 12017243
2-[[4-[(4-chlorophenyl)carbamoyl]phenoxy]methyl]benzoic acid
CID 22684313
2-chloro-N-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]benzamide
CID 19644954
5-chloro-2-[(2,6-dichlorobenzoyl)amino]benzoic acid
CID 10427632
3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide
CID 158898396
4-[(2-chlorophenyl)methoxy]-N-phenylbenzamide
CID 8813243
2-chloro-6-[(4-methoxybenzoyl)amino]benzoic acid
CID 63722745
4-[4-[(4-chlorophenyl)carbamoyl]phenoxy]butanoic acid
CID 20984298
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
2,3,6-trichloro-N-(4-chlorophenyl)benzamide
CID 19171109
4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
CID 1113230
N-(4-anilinophenyl)-2-[[2-(4-chlorophenoxy)acetyl]amino]benzamide
CID 4941967

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid (CID 23378613) is 4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2c(Cl)cccc2NOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid?
The InChIKey is BSDITHNHQHYUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O4/c21-13-6-10-15(11-7-13)28-24-17-3-1-2-16(22)18(17)19(25)23-14-8-4-12(5-9-14)20(26)27/h1-11,24H,(H,23,25)(H,26,27).
What are the key properties of 4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid?
4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid has a molecular weight of 417.25 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 23378613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).