4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid

C14H6Cl5NO4 — CID 134935342

IUPAC4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(N(Cl)c2c(Cl)cc(C(=O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H6Cl5NO4/c15-7-1-5(13(21)22)2-8(16)11(7)20(19)12-9(17)3-6(14(23)24)4-10(12)18/h1-4H,(H,21,22)(H,23,24)
InChIKeyHXRFTOAAKMVKTQ-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.99
Rot. Bonds4

About 4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid

4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid (PubChem CID 134935342) has the molecular formula C14H6Cl5NO4 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid
PubChem CID134935342
Molecular FormulaC14H6Cl5NO4
Molecular Weight429.47 g/mol
Exact Mass426.87
IUPAC Name4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(N(Cl)c2c(Cl)cc(C(=O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H6Cl5NO4/c15-7-1-5(13(21)22)2-8(16)11(7)20(19)12-9(17)3-6(14(23)24)4-10(12)18/h1-4H,(H,21,22)(H,23,24)
InChIKeyHXRFTOAAKMVKTQ-UHFFFAOYSA-N
XLogP5.99
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid?
The IUPAC name of 4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid (CID 134935342) is 4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid is O=C(O)c1cc(Cl)c(N(Cl)c2c(Cl)cc(C(=O)O)cc2Cl)c(Cl)c1.
What is the InChIKey of 4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid?
The InChIKey is HXRFTOAAKMVKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl5NO4/c15-7-1-5(13(21)22)2-8(16)11(7)20(19)12-9(17)3-6(14(23)24)4-10(12)18/h1-4H,(H,21,22)(H,23,24).
What are the key properties of 4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid?
4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid has a molecular weight of 429.47 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid is sourced from PubChem (CID 134935342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).