(5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one

C22H22O — CID 102142073

IUPAC(5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one
SMILESCC/C(C)=C1\C(=O)C(C)=C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C22H22O/c1-4-15(2)19-21(18-13-9-6-10-14-18)20(16(3)22(19)23)17-11-7-5-8-12-17/h5-14,21H,4H2,1-3H3/b19-15-
InChIKeyNEZKTZFJSYKADP-CYVLTUHYSA-N
MW302.42 g/mol
LogP5.55
Rot. Bonds3

About (5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one

(5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one (PubChem CID 102142073) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is (5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one
PubChem CID102142073
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name(5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one
SMILESCC/C(C)=C1\C(=O)C(C)=C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C22H22O/c1-4-15(2)19-21(18-13-9-6-10-14-18)20(16(3)22(19)23)17-11-7-5-8-12-17/h5-14,21H,4H2,1-3H3/b19-15-
InChIKeyNEZKTZFJSYKADP-CYVLTUHYSA-N
XLogP5.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one with MolForge

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Related Compounds

ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene
CID 50942066
1,1'-biphenyl;propanamide
CID 155213147
ethyl 2-(2,3-diphenylcycloprop-2-en-1-yl)acetate
CID 134888250
(4S,5R)-5-fluoro-2-methyl-3,4-diphenylcyclopent-2-en-1-one
CID 138979307
(5E)-2-hydroxy-5-(3-hydroxypropylidene)-3,4-diphenylcyclopent-2-en-1-one
CID 11120333
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
butan-2-one;methanol;toluene
CID 23136147
3-acetyl-4-methyl-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 14170822
(4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one
CID 820091
7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one
CID 102323351
ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 24778104

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one?
The IUPAC name of (5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one (CID 102142073) is (5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one.
What is the SMILES notation for (5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one?
The canonical SMILES for (5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one is CC/C(C)=C1\C(=O)C(C)=C(c2ccccc2)C1c1ccccc1.
What is the InChIKey of (5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one?
The InChIKey is NEZKTZFJSYKADP-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H22O/c1-4-15(2)19-21(18-13-9-6-10-14-18)20(16(3)22(19)23)17-11-7-5-8-12-17/h5-14,21H,4H2,1-3H3/b19-15-.
What are the key properties of (5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one?
(5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one has a molecular weight of 302.42 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-butan-2-ylidene-2-methyl-3,4-diphenylcyclopent-2-en-1-one is sourced from PubChem (CID 102142073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).