1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one

C25H26O2 — CID 130257533

IUPAC1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one
SMILESC=CCC1C(CCC(=O)Cc2ccc(OC)cc2)=CC=C1c1ccccc1
InChIInChI=1S/C25H26O2/c1-3-7-24-21(13-17-25(24)20-8-5-4-6-9-20)12-14-22(26)18-19-10-15-23(27-2)16-11-19/h3-6,8-11,13,15-17,24H,1,7,12,14,18H2,2H3
InChIKeyRVSDNMKMDIMQSR-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.80
Rot. Bonds9

About 1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one

1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one (PubChem CID 130257533) has the molecular formula C25H26O2 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one
PubChem CID130257533
Molecular FormulaC25H26O2
Molecular Weight358.48 g/mol
Exact Mass358.19
IUPAC Name1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one
SMILESC=CCC1C(CCC(=O)Cc2ccc(OC)cc2)=CC=C1c1ccccc1
InChIInChI=1S/C25H26O2/c1-3-7-24-21(13-17-25(24)20-8-5-4-6-9-20)12-14-22(26)18-19-10-15-23(27-2)16-11-19/h3-6,8-11,13,15-17,24H,1,7,12,14,18H2,2H3
InChIKeyRVSDNMKMDIMQSR-UHFFFAOYSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-phenylethyl)-5-prop-2-enylcyclopenta-1,3-dien-1-yl]benzene
CID 140800443
4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-1-phenylbutan-2-one
CID 130257789
N-[3-(4-methoxyphenyl)propyl]-2-(4-phenylphenyl)acetamide
CID 100516355
1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one
CID 159204778
1-(4-methoxyphenyl)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 90366864
6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one
CID 113326821
2-(4-methoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125128716
2-(4-methoxyphenyl)acetic acid;oxolane
CID 67598100
1-bromo-3-(4-methoxyphenyl)propan-2-one
CID 15325008
3-(4-methoxyphenyl)-N-phenyl-N-prop-2-enylpropanamide
CID 52564357
2-(4-methoxyphenyl)-N-[phenyl-(4-phenylphenyl)methyl]acetamide
CID 2964251
[2-(4-methoxyanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 8009828

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one?
The IUPAC name of 1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one (CID 130257533) is 1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one is C=CCC1C(CCC(=O)Cc2ccc(OC)cc2)=CC=C1c1ccccc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one?
The InChIKey is RVSDNMKMDIMQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O2/c1-3-7-24-21(13-17-25(24)20-8-5-4-6-9-20)12-14-22(26)18-19-10-15-23(27-2)16-11-19/h3-6,8-11,13,15-17,24H,1,7,12,14,18H2,2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one?
1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one has a molecular weight of 358.48 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one is sourced from PubChem (CID 130257533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).