3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one

C20H27NO — CID 143973347

IUPAC3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one
SMILESC=CC1=C(C2=C(C)N(CCC)/C(=C/C=C\C)C2C)CCC1=O
InChIInChI=1S/C20H27NO/c1-6-9-10-18-14(4)20(15(5)21(18)13-7-2)17-11-12-19(22)16(17)8-3/h6,8-10,14H,3,7,11-13H2,1-2,4-5H3/b9-6-,18-10+
InChIKeyYLWPWBFIZKPONC-WXZNFOGJSA-N
MW297.44 g/mol
LogP4.93
Rot. Bonds5

About 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one

3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one (PubChem CID 143973347) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one
PubChem CID143973347
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one
SMILESC=CC1=C(C2=C(C)N(CCC)/C(=C/C=C\C)C2C)CCC1=O
InChIInChI=1S/C20H27NO/c1-6-9-10-18-14(4)20(15(5)21(18)13-7-2)17-11-12-19(22)16(17)8-3/h6,8-10,14H,3,7,11-13H2,1-2,4-5H3/b9-6-,18-10+
InChIKeyYLWPWBFIZKPONC-WXZNFOGJSA-N
XLogP4.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(6,7-Dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one
CID 123532213
(5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione
CID 130327941
(5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione
CID 130328001
6-[1-[Cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one
CID 130435851
3-Ethenyl-2-[ethenyl(methyl)amino]-4,5-dimethyl-6-(8-methylnon-7-enyl)cyclohept-2-en-1-one
CID 141833960
3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane
CID 143973346
2-[2-Methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione
CID 145259221
(Z)-4-[ethyl(methyl)amino]-1-[4-[ethyl(methyl)amino]-5-methylcyclohexa-1,3-dien-1-yl]but-3-en-1-one
CID 156262141
(2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one
CID 163490391
6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one
CID 167023396
7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 169559226
1-Cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one
CID 134124472

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one?
The IUPAC name of 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one (CID 143973347) is 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one.
What is the SMILES notation for 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one?
The canonical SMILES for 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one is C=CC1=C(C2=C(C)N(CCC)/C(=C/C=C\C)C2C)CCC1=O.
What is the InChIKey of 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one?
The InChIKey is YLWPWBFIZKPONC-WXZNFOGJSA-N. The full InChI is InChI=1S/C20H27NO/c1-6-9-10-18-14(4)20(15(5)21(18)13-7-2)17-11-12-19(22)16(17)8-3/h6,8-10,14H,3,7,11-13H2,1-2,4-5H3/b9-6-,18-10+.
What are the key properties of 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one?
3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one has a molecular weight of 297.44 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one is sourced from PubChem (CID 143973347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).