2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid

C28H20Cl2N2O8 — CID 20733272

IUPAC2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1CONc1ccc(-c2ccc(NC(=O)c3ccc(O)cc3C(=O)O)c(Cl)c2)cc1Cl
InChIInChI=1S/C28H20Cl2N2O8/c29-22-9-14(2-7-24(22)31-26(35)19-6-5-18(34)12-21(19)28(38)39)15-3-8-25(23(30)10-15)32-40-13-16-1-4-17(33)11-20(16)27(36)37/h1-12,32-34H,13H2,(H,31,35)(H,36,37)(H,38,39)
InChIKeyZUPCHCIFZKSUGN-UHFFFAOYSA-N
MW583.38 g/mol
LogP6.26
Rot. Bonds9

About 2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid

2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid (PubChem CID 20733272) has the molecular formula C28H20Cl2N2O8 and a molecular weight of 583.38 g/mol. Its IUPAC name is 2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid
PubChem CID20733272
Molecular FormulaC28H20Cl2N2O8
Molecular Weight583.38 g/mol
Exact Mass582.06
IUPAC Name2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1CONc1ccc(-c2ccc(NC(=O)c3ccc(O)cc3C(=O)O)c(Cl)c2)cc1Cl
InChIInChI=1S/C28H20Cl2N2O8/c29-22-9-14(2-7-24(22)31-26(35)19-6-5-18(34)12-21(19)28(38)39)15-3-8-25(23(30)10-15)32-40-13-16-1-4-17(33)11-20(16)27(36)37/h1-12,32-34H,13H2,(H,31,35)(H,36,37)(H,38,39)
InChIKeyZUPCHCIFZKSUGN-UHFFFAOYSA-N
XLogP6.26
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.38
LogP ≤ 56.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 20733372
2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid
CID 20733128
2-[(4-chloro-2-hydroxybenzoyl)amino]-5-hydroxybenzoic acid
CID 61405727
4-chloro-2-[(2-chloro-5-hydroxybenzoyl)amino]benzoic acid
CID 106500157
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-iodobenzoic acid
CID 106500272
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
2-[(2-chlorophenoxy)methyl]-5-hydroxybenzoic acid
CID 117221100
2-chloro-N-(2,5-dichloro-4-methylphenyl)-5-hydroxybenzamide
CID 106502134
N-(2,5-dichloro-4-methylphenyl)-4-hydroxy-2-methylbenzamide
CID 107671657
2-[(3-chloropyridine-4-carbonyl)amino]-5-hydroxybenzoic acid
CID 66463779
2-chloro-5-hydroxy-N-(2,4,5-trichlorophenyl)benzamide
CID 106501235
2-[(2,4-dichlorophenyl)carbamoyl]benzoic acid
CID 3883439

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid (CID 20733272) is 2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid is O=C(O)c1cc(O)ccc1CONc1ccc(-c2ccc(NC(=O)c3ccc(O)cc3C(=O)O)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid?
The InChIKey is ZUPCHCIFZKSUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N2O8/c29-22-9-14(2-7-24(22)31-26(35)19-6-5-18(34)12-21(19)28(38)39)15-3-8-25(23(30)10-15)32-40-13-16-1-4-17(33)11-20(16)27(36)37/h1-12,32-34H,13H2,(H,31,35)(H,36,37)(H,38,39).
What are the key properties of 2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid?
2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid has a molecular weight of 583.38 g/mol, XLogP of 6.26, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]-3-chlorophenyl]-2-chloroanilino]oxymethyl]-5-hydroxybenzoic acid is sourced from PubChem (CID 20733272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).