4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one

C20H18O4 — CID 54690931

IUPAC4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one
SMILESCC(=O)C(Cc1c(O)c2cc(C)ccc2oc1=O)c1ccccc1
InChIInChI=1S/C20H18O4/c1-12-8-9-18-16(10-12)19(22)17(20(23)24-18)11-15(13(2)21)14-6-4-3-5-7-14/h3-10,15,22H,11H2,1-2H3
InChIKeyYQFCHTFQYNUOMQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.72
Rot. Bonds4

About 4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one

4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one (PubChem CID 54690931) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one
PubChem CID54690931
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one
SMILESCC(=O)C(Cc1c(O)c2cc(C)ccc2oc1=O)c1ccccc1
InChIInChI=1S/C20H18O4/c1-12-8-9-18-16(10-12)19(22)17(20(23)24-18)11-15(13(2)21)14-6-4-3-5-7-14/h3-10,15,22H,11H2,1-2H3
InChIKeyYQFCHTFQYNUOMQ-UHFFFAOYSA-N
XLogP3.72
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-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

4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
4-hydroxy-3-[(3-methylphenyl)methyl]chromen-2-one
CID 173160792
5-methyl-2-phenyl-1-benzofuran-3-ol
CID 71372497
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate
CID 59746837
4-hydroxy-6-methyl-3-(methyliminomethyl)chromen-2-one
CID 136698388
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one
CID 121000083
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid
CID 134912016
3-(2-amino-6-phenylpyrimidin-4-yl)-4-hydroxy-6-methylchromen-2-one
CID 135479945
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
3-acetyl-4-hydroxy-9-methylpyrano[3,2-c]chromene-2,5-dione
CID 155521439

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one (CID 54690931) is 4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one is CC(=O)C(Cc1c(O)c2cc(C)ccc2oc1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one?
The InChIKey is YQFCHTFQYNUOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-12-8-9-18-16(10-12)19(22)17(20(23)24-18)11-15(13(2)21)14-6-4-3-5-7-14/h3-10,15,22H,11H2,1-2H3.
What are the key properties of 4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one?
4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one has a molecular weight of 322.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one is sourced from PubChem (CID 54690931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).