4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one

C16H14O3 — CID 59255535

IUPAC4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one
SMILESCc1cc(C)c(C(=O)/C=C/c2ccccc2)c(=O)o1
InChIInChI=1S/C16H14O3/c1-11-10-12(2)19-16(18)15(11)14(17)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3/b9-8+
InChIKeyBVZVRZBJJDCMGL-CMDGGOBGSA-N
MW254.28 g/mol
LogP3.15
Rot. Bonds3

About 4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one

4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one (PubChem CID 59255535) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one
PubChem CID59255535
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one
SMILESCc1cc(C)c(C(=O)/C=C/c2ccccc2)c(=O)o1
InChIInChI=1S/C16H14O3/c1-11-10-12(2)19-16(18)15(11)14(17)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3/b9-8+
InChIKeyBVZVRZBJJDCMGL-CMDGGOBGSA-N
XLogP3.15
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
4-methoxy-3-[(E)-3-phenylprop-2-enoyl]chromen-2-one
CID 147240010
2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 135677179
(E)-3-phenyl-1-[10-[(E)-3-phenylprop-2-enoyl]anthracen-9-yl]prop-2-en-1-one
CID 6221715
3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789465
4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one
CID 135621894
N,2-dihydroxy-5-[3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzeneamine oxide
CID 163130600
3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135677194

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one?
The IUPAC name of 4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one (CID 59255535) is 4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one?
The canonical SMILES for 4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one is Cc1cc(C)c(C(=O)/C=C/c2ccccc2)c(=O)o1.
What is the InChIKey of 4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one?
The InChIKey is BVZVRZBJJDCMGL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14O3/c1-11-10-12(2)19-16(18)15(11)14(17)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3/b9-8+.
What are the key properties of 4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one?
4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one has a molecular weight of 254.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one is sourced from PubChem (CID 59255535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).