3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid

C14H8Cl3NO4 — CID 108744147

IUPAC3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)c(O)c1
InChIInChI=1S/C14H8Cl3NO4/c15-7-2-3-8(16)12(17)11(7)13(20)18-9-4-1-6(14(21)22)5-10(9)19/h1-5,19H,(H,18,20)(H,21,22)
InChIKeyIRXJUEOTNVKENN-UHFFFAOYSA-N
MW360.58 g/mol
LogP4.30
Rot. Bonds3

About 3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid

3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid (PubChem CID 108744147) has the molecular formula C14H8Cl3NO4 and a molecular weight of 360.58 g/mol. Its IUPAC name is 3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid
PubChem CID108744147
Molecular FormulaC14H8Cl3NO4
Molecular Weight360.58 g/mol
Exact Mass358.95
IUPAC Name3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)c(O)c1
InChIInChI=1S/C14H8Cl3NO4/c15-7-2-3-8(16)12(17)11(7)13(20)18-9-4-1-6(14(21)22)5-10(9)19/h1-5,19H,(H,18,20)(H,21,22)
InChIKeyIRXJUEOTNVKENN-UHFFFAOYSA-N
XLogP4.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.58
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-dichlorobenzoyl)amino]-3-hydroxybenzoic acid
CID 60825182
4-[(3,5-dichlorobenzoyl)amino]-3-hydroxybenzoic acid;ethane
CID 153343129
4-[(5,6-dichloropyridine-3-carbonyl)amino]-3-hydroxybenzoic acid
CID 60826406
4-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybenzoic acid
CID 60826732
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
4-[(6-chloropyrazine-2-carbonyl)amino]-3-hydroxybenzoic acid
CID 136704058
3-[(2,3-dichlorobenzoyl)amino]-4-hydroxybenzoic acid
CID 107264731
4-[(3-bromo-5-chlorobenzoyl)amino]-3-hydroxybenzoic acid
CID 107937789
4-[(2-chloro-4-methoxybenzoyl)amino]-3-hydroxybenzoic acid
CID 58230869
2,3,6-trichloro-N-(2,4-dimethylphenyl)benzamide
CID 19166051
4-[[4-(dimethylamino)benzoyl]amino]-3-hydroxybenzoic acid
CID 108744182
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid (CID 108744147) is 3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)c(O)c1.
What is the InChIKey of 3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid?
The InChIKey is IRXJUEOTNVKENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3NO4/c15-7-2-3-8(16)12(17)11(7)13(20)18-9-4-1-6(14(21)22)5-10(9)19/h1-5,19H,(H,18,20)(H,21,22).
What are the key properties of 3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid?
3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid has a molecular weight of 360.58 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2,3,6-trichlorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 108744147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).