2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid

C23H16ClN3O2 — CID 54597244

IUPAC2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(Cl)cc1/N=C/c1ccc2ccccc2n1
InChIInChI=1S/C23H16ClN3O2/c24-16-10-12-21(27-20-8-4-2-6-18(20)23(28)29)22(13-16)25-14-17-11-9-15-5-1-3-7-19(15)26-17/h1-14,27H,(H,28,29)/b25-14+
InChIKeyXHXDOQBFIDZRFH-AFUMVMLFSA-N
MW401.85 g/mol
LogP6.08
Rot. Bonds5

About 2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid

2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid (PubChem CID 54597244) has the molecular formula C23H16ClN3O2 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid
PubChem CID54597244
Molecular FormulaC23H16ClN3O2
Molecular Weight401.85 g/mol
Exact Mass401.09
IUPAC Name2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(Cl)cc1/N=C/c1ccc2ccccc2n1
InChIInChI=1S/C23H16ClN3O2/c24-16-10-12-21(27-20-8-4-2-6-18(20)23(28)29)22(13-16)25-14-17-11-9-15-5-1-3-7-19(15)26-17/h1-14,27H,(H,28,29)/b25-14+
InChIKeyXHXDOQBFIDZRFH-AFUMVMLFSA-N
XLogP6.08
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-chloroanilino)benzoic acid
CID 81271359
2-(2-bromo-5-chloroanilino)benzoic acid
CID 81270365
2-(2-amino-5-chloroanilino)benzoic acid
CID 59783721
N-phenyl-1-quinolin-2-ylmethanimine
CID 13120185
N-anthracen-1-yl-1-quinolin-2-ylmethanimine
CID 134814032
2-(2-bromoanilino)-5-chlorobenzoic acid
CID 55225473
4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid
CID 154113616
2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid
CID 70195825
N-(4-chloro-2-iodophenyl)quinoline-2-carboxamide
CID 107640561
2-[2-(2-carboxyanilino)-4,5-difluoroanilino]benzoic acid
CID 10385313
5-chloro-2-(isoquinolin-5-ylamino)benzoic acid
CID 63537323
(Z)-1-quinolin-2-yl-N-[(Z)-quinolin-2-ylmethylideneamino]methanimine
CID 6299697

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid?
The IUPAC name of 2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid (CID 54597244) is 2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid.
What is the SMILES notation for 2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid?
The canonical SMILES for 2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(Cl)cc1/N=C/c1ccc2ccccc2n1.
What is the InChIKey of 2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid?
The InChIKey is XHXDOQBFIDZRFH-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H16ClN3O2/c24-16-10-12-21(27-20-8-4-2-6-18(20)23(28)29)22(13-16)25-14-17-11-9-15-5-1-3-7-19(15)26-17/h1-14,27H,(H,28,29)/b25-14+.
What are the key properties of 2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid?
2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid has a molecular weight of 401.85 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(quinolin-2-ylmethylideneamino)anilino]benzoic acid is sourced from PubChem (CID 54597244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).