1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone

C23H22O2 — CID 71770734

IUPAC1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone
SMILESCC(=O)C1(C(C)=O)CC(=C\c2ccccc2)/C(=C/c2ccccc2)C1
InChIInChI=1S/C23H22O2/c1-17(24)23(18(2)25)15-21(13-19-9-5-3-6-10-19)22(16-23)14-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3/b21-13+,22-14+
InChIKeyWQPBILSGVLJXOB-JFMUQQRKSA-N
MW330.43 g/mol
LogP5.11
Rot. Bonds4

About 1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone

1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone (PubChem CID 71770734) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone.

Molecular Properties

Compound Name1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone
PubChem CID71770734
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Name1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone
SMILESCC(=O)C1(C(C)=O)CC(=C\c2ccccc2)/C(=C/c2ccccc2)C1
InChIInChI=1S/C23H22O2/c1-17(24)23(18(2)25)15-21(13-19-9-5-3-6-10-19)22(16-23)14-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3/b21-13+,22-14+
InChIKeyWQPBILSGVLJXOB-JFMUQQRKSA-N
XLogP5.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 46210382
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CID 14713456
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
1-acetyl-N-(2-phenylethenyl)cyclopropane-1-carboxamide
CID 174272158
1-[(3E)-3-benzylidene-2H-indol-1-yl]ethanone
CID 24978376
1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone
CID 134880112
1-acetyl-3,5-dibenzylidenepiperidin-4-one;N-methylmethanamine
CID 67567619
acetic acid;stilbene
CID 172803728
methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate
CID 101066852
dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate
CID 139038220
2-benzylidenecyclobutan-1-one
CID 73042587
dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 11289206

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone?
The IUPAC name of 1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone (CID 71770734) is 1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone.
What is the SMILES notation for 1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone?
The canonical SMILES for 1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone is CC(=O)C1(C(C)=O)CC(=C\c2ccccc2)/C(=C/c2ccccc2)C1.
What is the InChIKey of 1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone?
The InChIKey is WQPBILSGVLJXOB-JFMUQQRKSA-N. The full InChI is InChI=1S/C23H22O2/c1-17(24)23(18(2)25)15-21(13-19-9-5-3-6-10-19)22(16-23)14-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3/b21-13+,22-14+.
What are the key properties of 1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone?
1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone has a molecular weight of 330.43 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone is sourced from PubChem (CID 71770734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).