3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one

C21H20O4 — CID 72544099

IUPAC3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(/C=C/c3cc(C)c(O)c(C)c3)c(=O)oc2c1
InChIInChI=1S/C21H20O4/c1-12-9-15(10-13(2)20(12)22)5-7-18-14(3)17-8-6-16(24-4)11-19(17)25-21(18)23/h5-11,22H,1-4H3/b7-5+
InChIKeyYVTVHMXXSZCGBV-FNORWQNLSA-N
MW336.39 g/mol
LogP4.60
Rot. Bonds3

About 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one

3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one (PubChem CID 72544099) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one
PubChem CID72544099
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(/C=C/c3cc(C)c(O)c(C)c3)c(=O)oc2c1
InChIInChI=1S/C21H20O4/c1-12-9-15(10-13(2)20(12)22)5-7-18-14(3)17-8-6-16(24-4)11-19(17)25-21(18)23/h5-11,22H,1-4H3/b7-5+
InChIKeyYVTVHMXXSZCGBV-FNORWQNLSA-N
XLogP4.60
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylchromen-2-one
CID 52945027
4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one
CID 54695448
7-ethoxy-4-methyl-3-[(Z)-prop-1-enyl]chromen-2-one
CID 163502914
7-methoxy-4-methyl-3-(trifluoromethyl)chromen-2-one
CID 73437941
7-methoxy-4-methyl-3-nitrochromen-2-one
CID 118081099
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217099
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-7-methoxychromen-2-one
CID 46845156
3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one
CID 129053570
3-hydroxy-6-methoxy-1-benzofuran-2-carboxylic acid
CID 54725263
3-hydroxy-6-methoxy-1-benzofuran-2-carbaldehyde
CID 135980369
4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one
CID 54678677
7-hydroxy-3-[(4-methoxyphenyl)diazenyl]-4-methylchromen-2-one
CID 135456776

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one (CID 72544099) is 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one is COc1ccc2c(C)c(/C=C/c3cc(C)c(O)c(C)c3)c(=O)oc2c1.
What is the InChIKey of 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one?
The InChIKey is YVTVHMXXSZCGBV-FNORWQNLSA-N. The full InChI is InChI=1S/C21H20O4/c1-12-9-15(10-13(2)20(12)22)5-7-18-14(3)17-8-6-16(24-4)11-19(17)25-21(18)23/h5-11,22H,1-4H3/b7-5+.
What are the key properties of 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one?
3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one has a molecular weight of 336.39 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 72544099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).