6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one

C21H22O3 — CID 71682796

IUPAC6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one
SMILESCOc1c(C)c(C)c2oc(=O)c(Cc3ccccc3C)cc2c1C
InChIInChI=1S/C21H22O3/c1-12-8-6-7-9-16(12)10-17-11-18-15(4)19(23-5)13(2)14(3)20(18)24-21(17)22/h6-9,11H,10H2,1-5H3
InChIKeyYXEIXPIEHMXGPU-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.63
Rot. Bonds3

About 6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one

6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one (PubChem CID 71682796) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one
PubChem CID71682796
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one
SMILESCOc1c(C)c(C)c2oc(=O)c(Cc3ccccc3C)cc2c1C
InChIInChI=1S/C21H22O3/c1-12-8-6-7-9-16(12)10-17-11-18-15(4)19(23-5)13(2)14(3)20(18)24-21(17)22/h6-9,11H,10H2,1-5H3
InChIKeyYXEIXPIEHMXGPU-UHFFFAOYSA-N
XLogP4.63
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one?
The IUPAC name of 6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one (CID 71682796) is 6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one.
What is the SMILES notation for 6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one?
The canonical SMILES for 6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one is COc1c(C)c(C)c2oc(=O)c(Cc3ccccc3C)cc2c1C.
What is the InChIKey of 6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one?
The InChIKey is YXEIXPIEHMXGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-12-8-6-7-9-16(12)10-17-11-18-15(4)19(23-5)13(2)14(3)20(18)24-21(17)22/h6-9,11H,10H2,1-5H3.
What are the key properties of 6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one?
6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one has a molecular weight of 322.40 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one is sourced from PubChem (CID 71682796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).