(2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one

C21H18O2 — CID 13468366

IUPAC(2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one
SMILESO=C(/C=C/c1ccccc1)C1CC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C21H18O2/c22-20(14-11-16-7-3-1-4-8-16)19-13-12-18(21(19)23)15-17-9-5-2-6-10-17/h1-11,14-15,19H,12-13H2/b14-11+,18-15+
InChIKeyZVFFSKASJKIEAW-IJANBFSMSA-N
MW302.37 g/mol
LogP4.33
Rot. Bonds4

About (2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one

(2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one (PubChem CID 13468366) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one
PubChem CID13468366
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name(2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one
SMILESO=C(/C=C/c1ccccc1)C1CC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C21H18O2/c22-20(14-11-16-7-3-1-4-8-16)19-13-12-18(21(19)23)15-17-9-5-2-6-10-17/h1-11,14-15,19H,12-13H2/b14-11+,18-15+
InChIKeyZVFFSKASJKIEAW-IJANBFSMSA-N
XLogP4.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
CID 77389618
4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione
CID 52919380
5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one
CID 150133301
2-benzylidenecyclobutan-1-one
CID 73042587
[5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate
CID 46239036
(2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one
CID 139039504
(2Z)-2-benzylidene-5-cyclopentylcyclohexan-1-one
CID 68642899
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(6Z)-2-benzyl-6-benzylidenecyclohexan-1-one
CID 23187438
1-(azepan-4-yl)-3-phenylprop-2-en-1-one
CID 4736933
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one?
The IUPAC name of (2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one (CID 13468366) is (2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one.
What is the SMILES notation for (2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one?
The canonical SMILES for (2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one is O=C(/C=C/c1ccccc1)C1CC/C(=C\c2ccccc2)C1=O.
What is the InChIKey of (2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one?
The InChIKey is ZVFFSKASJKIEAW-IJANBFSMSA-N. The full InChI is InChI=1S/C21H18O2/c22-20(14-11-16-7-3-1-4-8-16)19-13-12-18(21(19)23)15-17-9-5-2-6-10-17/h1-11,14-15,19H,12-13H2/b14-11+,18-15+.
What are the key properties of (2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one?
(2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one has a molecular weight of 302.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one is sourced from PubChem (CID 13468366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).