4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one

C20H18O4 — CID 54690932

IUPAC4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one
SMILESCC(=O)C(Cc1c(O)c2ccc(C)cc2oc1=O)c1ccccc1
InChIInChI=1S/C20H18O4/c1-12-8-9-15-18(10-12)24-20(23)17(19(15)22)11-16(13(2)21)14-6-4-3-5-7-14/h3-10,16,22H,11H2,1-2H3
InChIKeyKIKVFZVFGQFYMQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.72
Rot. Bonds4

About 4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one

4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one (PubChem CID 54690932) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one
PubChem CID54690932
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one
SMILESCC(=O)C(Cc1c(O)c2ccc(C)cc2oc1=O)c1ccccc1
InChIInChI=1S/C20H18O4/c1-12-8-9-15-18(10-12)24-20(23)17(19(15)22)11-16(13(2)21)14-6-4-3-5-7-14/h3-10,16,22H,11H2,1-2H3
InChIKeyKIKVFZVFGQFYMQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one?
The IUPAC name of 4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one (CID 54690932) is 4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one is CC(=O)C(Cc1c(O)c2ccc(C)cc2oc1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one?
The InChIKey is KIKVFZVFGQFYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-12-8-9-15-18(10-12)24-20(23)17(19(15)22)11-16(13(2)21)14-6-4-3-5-7-14/h3-10,16,22H,11H2,1-2H3.
What are the key properties of 4-hydroxy-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one?
4-hydroxy-7-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-7-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one is sourced from PubChem (CID 54690932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).