3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid

C27H22ClN3O4 — CID 91086381

IUPAC3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(N(C)c3ccc(O)cc3)c2)nc1
InChIInChI=1S/C27H22ClN3O4/c1-30(20-5-3-19(28)4-6-20)22-9-12-25(29-16-22)26(33)17-13-18(27(34)35)15-23(14-17)31(2)21-7-10-24(32)11-8-21/h3-16,32H,1-2H3,(H,34,35)
InChIKeyOCSDDCAQLGDGCB-UHFFFAOYSA-N
MW487.94 g/mol
LogP5.91
Rot. Bonds7

About 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid

3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid (PubChem CID 91086381) has the molecular formula C27H22ClN3O4 and a molecular weight of 487.94 g/mol. Its IUPAC name is 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid.

Molecular Properties

Compound Name3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid
PubChem CID91086381
Molecular FormulaC27H22ClN3O4
Molecular Weight487.94 g/mol
Exact Mass487.13
IUPAC Name3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(N(C)c3ccc(O)cc3)c2)nc1
InChIInChI=1S/C27H22ClN3O4/c1-30(20-5-3-19(28)4-6-20)22-9-12-25(29-16-22)26(33)17-13-18(27(34)35)15-23(14-17)31(2)21-7-10-24(32)11-8-21/h3-16,32H,1-2H3,(H,34,35)
InChIKeyOCSDDCAQLGDGCB-UHFFFAOYSA-N
XLogP5.91
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.94
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid?
The IUPAC name of 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid (CID 91086381) is 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid.
What is the SMILES notation for 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid?
The canonical SMILES for 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(N(C)c3ccc(O)cc3)c2)nc1.
What is the InChIKey of 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid?
The InChIKey is OCSDDCAQLGDGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O4/c1-30(20-5-3-19(28)4-6-20)22-9-12-25(29-16-22)26(33)17-13-18(27(34)35)15-23(14-17)31(2)21-7-10-24(32)11-8-21/h3-16,32H,1-2H3,(H,34,35).
What are the key properties of 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid?
3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid has a molecular weight of 487.94 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid is sourced from PubChem (CID 91086381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).