2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene

C33H38 — CID 162485001

IUPAC2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene
SMILESC#Cc1ccc(CC2CCC(C(C(=C)C)c3ccc(C4=CC(C)C=C4)c(CC)c3)CC2)cc1
InChIInChI=1S/C33H38/c1-6-25-9-11-26(12-10-25)21-27-13-16-29(17-14-27)33(23(3)4)31-18-19-32(28(7-2)22-31)30-15-8-24(5)20-30/h1,8-12,15,18-20,22,24,27,29,33H,3,7,13-14,16-17,21H2,2,4-5H3
InChIKeyLTFSOVOEQNUREG-UHFFFAOYSA-N
MW434.67 g/mol
LogP8.53
Rot. Bonds7

About 2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene

2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene (PubChem CID 162485001) has the molecular formula C33H38 and a molecular weight of 434.67 g/mol. Its IUPAC name is 2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene.

Molecular Properties

Compound Name2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene
PubChem CID162485001
Molecular FormulaC33H38
Molecular Weight434.67 g/mol
Exact Mass434.30
IUPAC Name2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene
SMILESC#Cc1ccc(CC2CCC(C(C(=C)C)c3ccc(C4=CC(C)C=C4)c(CC)c3)CC2)cc1
InChIInChI=1S/C33H38/c1-6-25-9-11-26(12-10-25)21-27-13-16-29(17-14-27)33(23(3)4)31-18-19-32(28(7-2)22-31)30-15-8-24(5)20-30/h1,8-12,15,18-20,22,24,27,29,33H,3,7,13-14,16-17,21H2,2,4-5H3
InChIKeyLTFSOVOEQNUREG-UHFFFAOYSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
CID 162485150
1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene
CID 162485103
2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene
CID 162485030
1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
CID 162484756
2-(3,3-dimethylcyclobutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene
CID 162484988
6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene
CID 162484631
1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene
CID 162484585
1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene
CID 162484865
5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole
CID 162484595
4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid
CID 166856963
1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol
CID 162484979
1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene
CID 162484990

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene?
The IUPAC name of 2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene (CID 162485001) is 2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene.
What is the SMILES notation for 2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene?
The canonical SMILES for 2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene is C#Cc1ccc(CC2CCC(C(C(=C)C)c3ccc(C4=CC(C)C=C4)c(CC)c3)CC2)cc1.
What is the InChIKey of 2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene?
The InChIKey is LTFSOVOEQNUREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38/c1-6-25-9-11-26(12-10-25)21-27-13-16-29(17-14-27)33(23(3)4)31-18-19-32(28(7-2)22-31)30-15-8-24(5)20-30/h1,8-12,15,18-20,22,24,27,29,33H,3,7,13-14,16-17,21H2,2,4-5H3.
What are the key properties of 2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene?
2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene has a molecular weight of 434.67 g/mol, XLogP of 8.53, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene is sourced from PubChem (CID 162485001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).