6-methyl-3-(3-methylphenyl)chromen-2-one

C17H14O2 — CID 56594232

IUPAC6-methyl-3-(3-methylphenyl)chromen-2-one
SMILESCc1cccc(-c2cc3cc(C)ccc3oc2=O)c1
InChIInChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)15-10-14-9-12(2)6-7-16(14)19-17(15)18/h3-10H,1-2H3
InChIKeyHWTBZWBAPBIUQT-UHFFFAOYSA-N
MW250.30 g/mol
LogP4.08
Rot. Bonds1

About 6-methyl-3-(3-methylphenyl)chromen-2-one

6-methyl-3-(3-methylphenyl)chromen-2-one (PubChem CID 56594232) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-methyl-3-(3-methylphenyl)chromen-2-one.

Molecular Properties

Compound Name6-methyl-3-(3-methylphenyl)chromen-2-one
PubChem CID56594232
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name6-methyl-3-(3-methylphenyl)chromen-2-one
SMILESCc1cccc(-c2cc3cc(C)ccc3oc2=O)c1
InChIInChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)15-10-14-9-12(2)6-7-16(14)19-17(15)18/h3-10H,1-2H3
InChIKeyHWTBZWBAPBIUQT-UHFFFAOYSA-N
XLogP4.08
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(3-methylphenyl)chromen-2-one?
The IUPAC name of 6-methyl-3-(3-methylphenyl)chromen-2-one (CID 56594232) is 6-methyl-3-(3-methylphenyl)chromen-2-one.
What is the SMILES notation for 6-methyl-3-(3-methylphenyl)chromen-2-one?
The canonical SMILES for 6-methyl-3-(3-methylphenyl)chromen-2-one is Cc1cccc(-c2cc3cc(C)ccc3oc2=O)c1.
What is the InChIKey of 6-methyl-3-(3-methylphenyl)chromen-2-one?
The InChIKey is HWTBZWBAPBIUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)15-10-14-9-12(2)6-7-16(14)19-17(15)18/h3-10H,1-2H3.
What are the key properties of 6-methyl-3-(3-methylphenyl)chromen-2-one?
6-methyl-3-(3-methylphenyl)chromen-2-one has a molecular weight of 250.30 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(3-methylphenyl)chromen-2-one is sourced from PubChem (CID 56594232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).