6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one

C19H16O4 — CID 56594370

IUPAC6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one
SMILESCC(=O)COc1cccc(-c2cc3cc(C)ccc3oc2=O)c1
InChIInChI=1S/C19H16O4/c1-12-6-7-18-15(8-12)10-17(19(21)23-18)14-4-3-5-16(9-14)22-11-13(2)20/h3-10H,11H2,1-2H3
InChIKeyQHOSISOIBUGKLG-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.74
Rot. Bonds4

About 6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one

6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one (PubChem CID 56594370) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one.

Molecular Properties

Compound Name6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one
PubChem CID56594370
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one
SMILESCC(=O)COc1cccc(-c2cc3cc(C)ccc3oc2=O)c1
InChIInChI=1S/C19H16O4/c1-12-6-7-18-15(8-12)10-17(19(21)23-18)14-4-3-5-16(9-14)22-11-13(2)20/h3-10H,11H2,1-2H3
InChIKeyQHOSISOIBUGKLG-UHFFFAOYSA-N
XLogP3.74
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-3-[3-(2-oxopropoxy)phenyl]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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one?
The IUPAC name of 6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one (CID 56594370) is 6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one.
What is the SMILES notation for 6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one?
The canonical SMILES for 6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one is CC(=O)COc1cccc(-c2cc3cc(C)ccc3oc2=O)c1.
What is the InChIKey of 6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one?
The InChIKey is QHOSISOIBUGKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-12-6-7-18-15(8-12)10-17(19(21)23-18)14-4-3-5-16(9-14)22-11-13(2)20/h3-10H,11H2,1-2H3.
What are the key properties of 6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one?
6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one has a molecular weight of 308.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[3-(2-oxopropoxy)phenyl]chromen-2-one is sourced from PubChem (CID 56594370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).