4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one

C20H18O3 — CID 46887467

IUPAC4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(/C=C/c3cc(C)cc(C)c3)c2c1
InChIInChI=1S/C20H18O3/c1-13-8-14(2)10-15(9-13)4-5-16-11-20(21)23-19-7-6-17(22-3)12-18(16)19/h4-12H,1-3H3/b5-4+
InChIKeyWPJKNZUXPUMPKQ-SNAWJCMRSA-N
MW306.36 g/mol
LogP4.59
Rot. Bonds3

About 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one

4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one (PubChem CID 46887467) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one
PubChem CID46887467
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(/C=C/c3cc(C)cc(C)c3)c2c1
InChIInChI=1S/C20H18O3/c1-13-8-14(2)10-15(9-13)4-5-16-11-20(21)23-19-7-6-17(22-3)12-18(16)19/h4-12H,1-3H3/b5-4+
InChIKeyWPJKNZUXPUMPKQ-SNAWJCMRSA-N
XLogP4.59
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Methylcoumarin
CID 7092
Acetomenaphthone
CID 11310
4-Methylcoumarin
CID 11833
(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl (+-)-retinoate
CID 5282180
Garcinoic acid
CID 10455173
6-hydroxy-2H-chromen-2-one
CID 99477
7-Methylcoumarin
CID 17131
6-Methoxycoumarin
CID 11240776
1-Naphthyl acetate
CID 13247
6-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one
CID 688972
6-Hydroxy-4-methyl-2-benzopyrone
CID 75409
3-(3-methoxyphenyl)-6-methyl-2H-chromen-2-one
CID 44622873

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one?
The IUPAC name of 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one (CID 46887467) is 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one?
The canonical SMILES for 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one is COc1ccc2oc(=O)cc(/C=C/c3cc(C)cc(C)c3)c2c1.
What is the InChIKey of 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one?
The InChIKey is WPJKNZUXPUMPKQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H18O3/c1-13-8-14(2)10-15(9-13)4-5-16-11-20(21)23-19-7-6-17(22-3)12-18(16)19/h4-12H,1-3H3/b5-4+.
What are the key properties of 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one?
4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one has a molecular weight of 306.36 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-6-methoxychromen-2-one is sourced from PubChem (CID 46887467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).