(5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one

C35H33NO2 — CID 166082872

IUPAC(5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one
SMILESC=C(/C=C\c1ccccc1C)/C=C1\C(=O)C(=C)C(/C=C2\C=Cc3cc(/C=C/C(C)=O)ccc3N2C)=C1CC
InChIInChI=1S/C35H33NO2/c1-7-31-32(22-30-18-17-29-21-27(14-13-25(4)37)15-19-34(29)36(30)6)26(5)35(38)33(31)20-23(2)12-16-28-11-9-8-10-24(28)3/h8-22H,2,5,7H2,1,3-4,6H3/b14-13+,16-12-,30-22+,33-20-
InChIKeyZVHFSUUEOYXEPJ-RBKFYVBZSA-N
MW499.65 g/mol
LogP7.99
Rot. Bonds7

About (5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one

(5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one (PubChem CID 166082872) has the molecular formula C35H33NO2 and a molecular weight of 499.65 g/mol. Its IUPAC name is (5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one.

Molecular Properties

Compound Name(5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one
PubChem CID166082872
Molecular FormulaC35H33NO2
Molecular Weight499.65 g/mol
Exact Mass499.25
IUPAC Name(5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one
SMILESC=C(/C=C\c1ccccc1C)/C=C1\C(=O)C(=C)C(/C=C2\C=Cc3cc(/C=C/C(C)=O)ccc3N2C)=C1CC
InChIInChI=1S/C35H33NO2/c1-7-31-32(22-30-18-17-29-21-27(14-13-25(4)37)15-19-34(29)36(30)6)26(5)35(38)33(31)20-23(2)12-16-28-11-9-8-10-24(28)3/h8-22H,2,5,7H2,1,3-4,6H3/b14-13+,16-12-,30-22+,33-20-
InChIKeyZVHFSUUEOYXEPJ-RBKFYVBZSA-N
XLogP7.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one with MolForge

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Related Compounds

butane;ethane;(5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one;formaldehyde;hexan-2-one
CID 166082871
(2E)-2-[(Z)-4-(2,5-dimethylphenyl)-2-methylidenebut-3-enylidene]-1-methylquinoline
CID 134413065
(E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one
CID 21235336
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
(Z)-4-phenanthren-3-ylbut-3-en-2-one
CID 177398403
1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58388830
3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane
CID 143811249
(E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one
CID 102148761
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
(1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one
CID 143010156
(E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 68674216
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one?
The IUPAC name of (5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one (CID 166082872) is (5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one.
What is the SMILES notation for (5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one?
The canonical SMILES for (5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one is C=C(/C=C\c1ccccc1C)/C=C1\C(=O)C(=C)C(/C=C2\C=Cc3cc(/C=C/C(C)=O)ccc3N2C)=C1CC.
What is the InChIKey of (5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one?
The InChIKey is ZVHFSUUEOYXEPJ-RBKFYVBZSA-N. The full InChI is InChI=1S/C35H33NO2/c1-7-31-32(22-30-18-17-29-21-27(14-13-25(4)37)15-19-34(29)36(30)6)26(5)35(38)33(31)20-23(2)12-16-28-11-9-8-10-24(28)3/h8-22H,2,5,7H2,1,3-4,6H3/b14-13+,16-12-,30-22+,33-20-.
What are the key properties of (5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one?
(5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one has a molecular weight of 499.65 g/mol, XLogP of 7.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-ethyl-2-methylidene-5-[(Z)-2-methylidene-4-(2-methylphenyl)but-3-enylidene]-3-[(E)-[1-methyl-6-[(E)-3-oxobut-1-enyl]quinolin-2-ylidene]methyl]cyclopent-3-en-1-one is sourced from PubChem (CID 166082872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).