4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one

C17H14ClNO3 — CID 3755720

IUPAC4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNc3cccc(Cl)c3)c2cc1O
InChIInChI=1S/C17H14ClNO3/c1-10-5-16-14(8-15(10)20)11(6-17(21)22-16)9-19-13-4-2-3-12(18)7-13/h2-8,19-20H,9H2,1H3
InChIKeyICQFWBVBQHDISE-UHFFFAOYSA-N
MW315.76 g/mol
LogP4.07
Rot. Bonds3

About 4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one

4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one (PubChem CID 3755720) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one
PubChem CID3755720
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNc3cccc(Cl)c3)c2cc1O
InChIInChI=1S/C17H14ClNO3/c1-10-5-16-14(8-15(10)20)11(6-17(21)22-16)9-19-13-4-2-3-12(18)7-13/h2-8,19-20H,9H2,1H3
InChIKeyICQFWBVBQHDISE-UHFFFAOYSA-N
XLogP4.07
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one
CID 9345591
3-chloro-N-[(2-methylphenyl)methyl]aniline
CID 28513469
4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
CID 7858868
6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one
CID 9346652
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one
CID 9347319
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 9264270
7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one
CID 71589289
2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid
CID 54047991
5-[(3-chlorophenyl)methylamino]-2-methylphenol
CID 18615765
methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate
CID 9347596
4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one
CID 112804433

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one?
The IUPAC name of 4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one (CID 3755720) is 4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one.
What is the SMILES notation for 4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one?
The canonical SMILES for 4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CNc3cccc(Cl)c3)c2cc1O.
What is the InChIKey of 4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one?
The InChIKey is ICQFWBVBQHDISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-10-5-16-14(8-15(10)20)11(6-17(21)22-16)9-19-13-4-2-3-12(18)7-13/h2-8,19-20H,9H2,1H3.
What are the key properties of 4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one?
4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one has a molecular weight of 315.76 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one is sourced from PubChem (CID 3755720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).