3,4-dimethyl-7-phenylmethoxychromen-2-one

C18H16O3 — CID 882800

IUPAC3,4-dimethyl-7-phenylmethoxychromen-2-one
SMILESCc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O
InChIInChI=1S/C18H16O3/c1-12-13(2)18(19)21-17-10-15(8-9-16(12)17)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyOLKYAFAQLVOQDG-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.99
Rot. Bonds3

About 3,4-dimethyl-7-phenylmethoxychromen-2-one

3,4-dimethyl-7-phenylmethoxychromen-2-one (PubChem CID 882800) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3,4-dimethyl-7-phenylmethoxychromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-phenylmethoxychromen-2-one
PubChem CID882800
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name3,4-dimethyl-7-phenylmethoxychromen-2-one
SMILESCc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O
InChIInChI=1S/C18H16O3/c1-12-13(2)18(19)21-17-10-15(8-9-16(12)17)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyOLKYAFAQLVOQDG-UHFFFAOYSA-N
XLogP3.99
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dimethyl-7-phenylmethoxychromen-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

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-phenylmethoxychromen-2-one?
The IUPAC name of 3,4-dimethyl-7-phenylmethoxychromen-2-one (CID 882800) is 3,4-dimethyl-7-phenylmethoxychromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-phenylmethoxychromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-phenylmethoxychromen-2-one is Cc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-7-phenylmethoxychromen-2-one?
The InChIKey is OLKYAFAQLVOQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-12-13(2)18(19)21-17-10-15(8-9-16(12)17)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-phenylmethoxychromen-2-one?
3,4-dimethyl-7-phenylmethoxychromen-2-one has a molecular weight of 280.32 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-phenylmethoxychromen-2-one is sourced from PubChem (CID 882800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).