4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one

C17H13NO3 — CID 135454250

IUPAC4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one
SMILESCc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)18-10-14-16(19)13-4-2-3-5-15(13)21-17(14)20/h2-10,19H,1H3/b18-10+
InChIKeyKMBJIQWJFAKUNA-VCHYOVAHSA-N
MW279.30 g/mol
LogP3.56
Rot. Bonds2

About 4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one

4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one (PubChem CID 135454250) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one
PubChem CID135454250
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one
SMILESCc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)18-10-14-16(19)13-4-2-3-5-15(13)21-17(14)20/h2-10,19H,1H3/b18-10+
InChIKeyKMBJIQWJFAKUNA-VCHYOVAHSA-N
XLogP3.56
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-{[(Z)-(2,4-dioxo-2H-chromen-3(4H)-ylidene)methyl]amino}benzoate
CID 135417167
4-{[(Z)-(2,4-dioxo-2H-chromen-3(4H)-ylidene)methyl]amino}benzenesulfonamide
CID 135439790
3-{(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl}-4-hydroxy-2H-chromen-2-one
CID 54707106
3-[(Z)-2-hydroxy-2-phenylethenyl]-2H-1,4-benzoxazin-2-one
CID 135419063
(3E)-3-[(3,5-dimethylanilino)methylene]chroman-2,4-quinone
CID 135460522
3-[1-(2-Ethyl-6-methyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135472686
3-[1-(4-Isopropyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485021
3-[1-(2-Ethoxy-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485023
3-[1-(2,4-Dimethyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485029
3-{[(2,5-Dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione
CID 135485030
3-[1-(2,5-Dimethoxy-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485031
3-[1-(3-Fluoro-4-methyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485045

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one (CID 135454250) is 4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one is Cc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one?
The InChIKey is KMBJIQWJFAKUNA-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)18-10-14-16(19)13-4-2-3-5-15(13)21-17(14)20/h2-10,19H,1H3/b18-10+.
What are the key properties of 4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one?
4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one has a molecular weight of 279.30 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-methylphenyl)iminomethyl]chromen-2-one is sourced from PubChem (CID 135454250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).