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

C50H69NO4 — CID 166082871

IUPACbutane;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
SMILESC=C(/C=C\c1ccccc1C)/C=C1\C(=O)C(=C)C(/C=C2\C=Cc3cc(/C=C/C(C)=O)ccc3N2C)=C1CC.C=O.CC.CC.CCCC.CCCCC(C)=O
InChIInChI=1S/C35H33NO2.C6H12O.C4H10.2C2H6.CH2O/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;1-3-4-5-6(2)7;1-3-4-2;3*1-2/h8-22H,2,5,7H2,1,3-4,6H3;3-5H2,1-2H3;3-4H2,1-2H3;2*1-2H3;1H2/b14-13+,16-12-,30-22+,33-20-;;;;;
InChIKeyFQVNJVNKNCTRIJ-OCWSIENOSA-N
MW748.10 g/mol
LogP13.43
Rot. Bonds11

About 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

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 (PubChem CID 166082871) has the molecular formula C50H69NO4 and a molecular weight of 748.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane;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
PubChem CID166082871
Molecular FormulaC50H69NO4
Molecular Weight748.10 g/mol
Exact Mass747.52
IUPAC Namebutane;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
SMILESC=C(/C=C\c1ccccc1C)/C=C1\C(=O)C(=C)C(/C=C2\C=Cc3cc(/C=C/C(C)=O)ccc3N2C)=C1CC.C=O.CC.CC.CCCC.CCCCC(C)=O
InChIInChI=1S/C35H33NO2.C6H12O.C4H10.2C2H6.CH2O/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;1-3-4-5-6(2)7;1-3-4-2;3*1-2/h8-22H,2,5,7H2,1,3-4,6H3;3-5H2,1-2H3;3-4H2,1-2H3;2*1-2H3;1H2/b14-13+,16-12-,30-22+,33-20-;;;;;
InChIKeyFQVNJVNKNCTRIJ-OCWSIENOSA-N
XLogP13.43
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.10
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(E)-1-butoxy-4-(2-methylphenyl)but-3-en-2-one
CID 102148761
benzaldehyde;ethane;hexan-2-one
CID 145294452
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
1-[(E)-hex-1-enyl]-2-methylbenzene
CID 143283238
(E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium)
CID 158868562
1-[(E)-hept-1-enyl]-2-methylbenzene
CID 12013068
N-(2-methylphenyl)-3-(2-pentanoylhydrazinyl)but-3-enamide
CID 4572466
3-amino-2-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]inden-1-one;butane
CID 143811249

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\c1ccccc1C)/C=C1\C(=O)C(=C)C(/C=C2\C=Cc3cc(/C=C/C(C)=O)ccc3N2C)=C1CC.C=O.CC.CC.CCCC.CCCCC(C)=O.
What is the InChIKey of 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?
The InChIKey is FQVNJVNKNCTRIJ-OCWSIENOSA-N. The full InChI is InChI=1S/C35H33NO2.C6H12O.C4H10.2C2H6.CH2O/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;1-3-4-5-6(2)7;1-3-4-2;3*1-2/h8-22H,2,5,7H2,1,3-4,6H3;3-5H2,1-2H3;3-4H2,1-2H3;2*1-2H3;1H2/b14-13+,16-12-,30-22+,33-20-;;;;;.
What are the key properties of 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?
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 has a molecular weight of 748.10 g/mol, XLogP of 13.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166082871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).