1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone

C20H29NO — CID 90954166

IUPAC1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone
SMILESC=CC=C1CN=C(C)C1=C(C)CCC1CCC(C(C)=O)CC1
InChIInChI=1S/C20H29NO/c1-5-6-19-13-21-15(3)20(19)14(2)7-8-17-9-11-18(12-10-17)16(4)22/h5-6,17-18H,1,7-13H2,2-4H3
InChIKeyRWZPPJAUNIACSL-UHFFFAOYSA-N
MW299.46 g/mol
LogP5.07
Rot. Bonds5

About 1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone

1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone (PubChem CID 90954166) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone
PubChem CID90954166
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone
SMILESC=CC=C1CN=C(C)C1=C(C)CCC1CCC(C(C)=O)CC1
InChIInChI=1S/C20H29NO/c1-5-6-19-13-21-15(3)20(19)14(2)7-8-17-9-11-18(12-10-17)16(4)22/h5-6,17-18H,1,7-13H2,2-4H3
InChIKeyRWZPPJAUNIACSL-UHFFFAOYSA-N
XLogP5.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone with MolForge

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Related Compounds

3-Decan-4-ylindol-2-one
CID 67657984
1-[10-(1-Cyclohexylethenyl)-3,4,6-trimethyl-3,4,5,6,7,8-hexahydrocycloocta[c]pyridin-1-yl]-5-[3-(5-methylhepta-2,5-dienyl)cyclopentyl]pentan-3-one
CID 90970409
4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one
CID 91129636
1-(2-Cyclohexylpyrrol-2-yl)hexan-1-one
CID 91435806
1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one
CID 91567738
4-(7aH-isoindol-1-ylmethyl)-2,6,6-trimethylheptan-3-one
CID 132027333
4-(3aH-indol-3-ylmethyl)-2,6,6-trimethylheptan-3-one
CID 132027335
(4S)-4-(7aH-isoindol-1-ylmethyl)-2,6,6-trimethylheptan-3-one
CID 132027359
(4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one
CID 137428841
(6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
CID 142308331
(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane
CID 143495123
4-(3-Methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-3-en-1-one
CID 164752141

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone (CID 90954166) is 1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone is C=CC=C1CN=C(C)C1=C(C)CCC1CCC(C(C)=O)CC1.
What is the InChIKey of 1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone?
The InChIKey is RWZPPJAUNIACSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-5-6-19-13-21-15(3)20(19)14(2)7-8-17-9-11-18(12-10-17)16(4)22/h5-6,17-18H,1,7-13H2,2-4H3.
What are the key properties of 1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone?
1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone has a molecular weight of 299.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone is sourced from PubChem (CID 90954166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).