[3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone

C22H27NO — CID 90720278

IUPAC[3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone
SMILESCC(C)CC1CC=CC=C1C(=O)N1C=CC(C=CC2=CC=CC2)C1
InChIInChI=1S/C22H27NO/c1-17(2)15-20-9-5-6-10-21(20)22(24)23-14-13-19(16-23)12-11-18-7-3-4-8-18/h3-7,10-14,17,19-20H,8-9,15-16H2,1-2H3
InChIKeyKVLNCSWUJMLZGC-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.95
Rot. Bonds5

About [3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone

[3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone (PubChem CID 90720278) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is [3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone
PubChem CID90720278
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name[3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone
SMILESCC(C)CC1CC=CC=C1C(=O)N1C=CC(C=CC2=CC=CC2)C1
InChIInChI=1S/C22H27NO/c1-17(2)15-20-9-5-6-10-21(20)22(24)23-14-13-19(16-23)12-11-18-7-3-4-8-18/h3-7,10-14,17,19-20H,8-9,15-16H2,1-2H3
InChIKeyKVLNCSWUJMLZGC-UHFFFAOYSA-N
XLogP4.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze [3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-Ethyl-5-fluoro-3-(2-methylpentan-2-yl)pyridin-2-one
CID 154966362
1-[4-(1-Ethyl-5-fluoro-2-oxo-3-pyridinyl)pentyl]-4-fluoro-3-propan-2-ylpyridin-2-one
CID 178099278
N,N-dimethylbicyclo[2.2.1]hepta-2,5-diene-2-carboxamide
CID 134940893
4-prop-1-en-2-yl-N,N-dipropylcyclohexene-1-carboxamide
CID 10444770
3-(2-Methylpropyl)-1-propan-2-ylpyridin-2-one
CID 57700410
1-(3,3-Dimethylbutan-2-yl)-3-(2,2-dimethylpropyl)pyridin-2-one
CID 58513899
1-Hexyl-5-propan-2-ylpyridin-2-one
CID 58592774
1-[2-[1-(4-Methylcyclohexa-1,5-dien-1-yl)cyclopentyl]ethyl]pyridin-2-one
CID 67560900
4-cyclohexa-2,4-dien-1-yl-1-methyl-2H-pyrrol-5-one
CID 67764983
11-Pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one
CID 70418773
3,5-Dipentyl-1-prop-2-enylpyridin-2-one
CID 70505912
Cyclopenten-1-yl(2,3-dihydropyrrol-1-yl)methanone
CID 89023366

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone?
The IUPAC name of [3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone (CID 90720278) is [3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone.
What is the SMILES notation for [3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone?
The canonical SMILES for [3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone is CC(C)CC1CC=CC=C1C(=O)N1C=CC(C=CC2=CC=CC2)C1.
What is the InChIKey of [3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone?
The InChIKey is KVLNCSWUJMLZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-17(2)15-20-9-5-6-10-21(20)22(24)23-14-13-19(16-23)12-11-18-7-3-4-8-18/h3-7,10-14,17,19-20H,8-9,15-16H2,1-2H3.
What are the key properties of [3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone?
[3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone has a molecular weight of 321.46 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyclopenta-1,3-dien-1-ylethenyl)-2,3-dihydropyrrol-1-yl]-[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methanone is sourced from PubChem (CID 90720278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).