4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one

C19H18O2 — CID 72545474

IUPAC4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one
SMILESCc1ccc(-c2c(C)cc3oc(=O)cc(C)c3c2C)cc1
InChIInChI=1S/C19H18O2/c1-11-5-7-15(8-6-11)18-12(2)9-16-19(14(18)4)13(3)10-17(20)21-16/h5-10H,1-4H3
InChIKeyXWMYWQXWXXXISU-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.69
Rot. Bonds1

About 4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one

4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one (PubChem CID 72545474) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one.

Molecular Properties

Compound Name4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one
PubChem CID72545474
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one
SMILESCc1ccc(-c2c(C)cc3oc(=O)cc(C)c3c2C)cc1
InChIInChI=1S/C19H18O2/c1-11-5-7-15(8-6-11)18-12(2)9-16-19(14(18)4)13(3)10-17(20)21-16/h5-10H,1-4H3
InChIKeyXWMYWQXWXXXISU-UHFFFAOYSA-N
XLogP4.69
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.69
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 4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one?
The IUPAC name of 4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one (CID 72545474) is 4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one.
What is the SMILES notation for 4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one?
The canonical SMILES for 4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one is Cc1ccc(-c2c(C)cc3oc(=O)cc(C)c3c2C)cc1.
What is the InChIKey of 4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one?
The InChIKey is XWMYWQXWXXXISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-11-5-7-15(8-6-11)18-12(2)9-16-19(14(18)4)13(3)10-17(20)21-16/h5-10H,1-4H3.
What are the key properties of 4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one?
4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one has a molecular weight of 278.35 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trimethyl-6-(4-methylphenyl)chromen-2-one is sourced from PubChem (CID 72545474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).