4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one

C25H28O3 — CID 163057139

IUPAC4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one
SMILESC=CCc1cc(C)ccc1C=CC=CC=CCc1oc(=O)c(C)c(OC)c1C
InChIInChI=1S/C25H28O3/c1-6-12-22-17-18(2)15-16-21(22)13-10-8-7-9-11-14-23-19(3)24(27-5)20(4)25(26)28-23/h6-11,13,15-17H,1,12,14H2,2-5H3
InChIKeyRKUIRWPTEBJHSA-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.67
Rot. Bonds8

About 4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one

4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one (PubChem CID 163057139) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one
PubChem CID163057139
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one
SMILESC=CCc1cc(C)ccc1C=CC=CC=CCc1oc(=O)c(C)c(OC)c1C
InChIInChI=1S/C25H28O3/c1-6-12-22-17-18(2)15-16-21(22)13-10-8-7-9-11-14-23-19(3)24(27-5)20(4)25(26)28-23/h6-11,13,15-17H,1,12,14H2,2-5H3
InChIKeyRKUIRWPTEBJHSA-UHFFFAOYSA-N
XLogP5.67
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Desmethoxyyangonin
CID 5273621
Nigerapyrone B
CID 53483952
Asnipyrone A
CID 53483955
nigerapyrone A
CID 53493727
Asnipyrone B
CID 56679815
2-Propenoic acid, 3-[2,4-bis(1-methylethyl)phenyl]-, ethyl ester
CID 22172571
Nigerapyrone F
CID 53493848
Nigerapyrone G
CID 53493849
Nigerapyrone H
CID 53493850
2H-Pyran-2-one, 6-[2-E-(4-tolyl)ethenyl]-4-methoxy-
CID 5377028
2H-Pyran-2-one, 6-[2-E-(3-tolyl)ethenyl]-4-methoxy-
CID 5377029
2H-Pyran-2-one, 6-[2-E-(2-tolyl)ethenyl]-4-methoxy-
CID 5377036

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one?
The IUPAC name of 4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one (CID 163057139) is 4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one?
The canonical SMILES for 4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one is C=CCc1cc(C)ccc1C=CC=CC=CCc1oc(=O)c(C)c(OC)c1C.
What is the InChIKey of 4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one?
The InChIKey is RKUIRWPTEBJHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-6-12-22-17-18(2)15-16-21(22)13-10-8-7-9-11-14-23-19(3)24(27-5)20(4)25(26)28-23/h6-11,13,15-17H,1,12,14H2,2-5H3.
What are the key properties of 4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one?
4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one has a molecular weight of 376.50 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,5-dimethyl-6-[7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one is sourced from PubChem (CID 163057139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).