4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid

C33H34O2 — CID 166856963

IUPAC4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid
SMILESC#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C33H34O2/c1-3-25-11-13-27(14-12-25)23-28-15-17-29(18-16-28)32(30-19-21-31(22-20-30)33(34)35)24(2)9-10-26-7-5-4-6-8-26/h1,4-8,11-14,19-22,28-29,32H,2,9-10,15-18,23H2,(H,34,35)
InChIKeyDXOWYJAZLHPSCX-UHFFFAOYSA-N
MW462.63 g/mol
LogP7.69
Rot. Bonds9

About 4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid

4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid (PubChem CID 166856963) has the molecular formula C33H34O2 and a molecular weight of 462.63 g/mol. Its IUPAC name is 4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid
PubChem CID166856963
Molecular FormulaC33H34O2
Molecular Weight462.63 g/mol
Exact Mass462.26
IUPAC Name4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid
SMILESC#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C33H34O2/c1-3-25-11-13-27(14-12-25)23-28-15-17-29(18-16-28)32(30-19-21-31(22-20-30)33(34)35)24(2)9-10-26-7-5-4-6-8-26/h1,4-8,11-14,19-22,28-29,32H,2,9-10,15-18,23H2,(H,34,35)
InChIKeyDXOWYJAZLHPSCX-UHFFFAOYSA-N
XLogP7.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
CID 162484756
1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
CID 162485150
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-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene
CID 162485103
1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene
CID 162484990
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
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
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
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-[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
2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene
CID 162485001

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid?
The IUPAC name of 4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid (CID 166856963) is 4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid.
What is the SMILES notation for 4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid?
The canonical SMILES for 4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid is C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid?
The InChIKey is DXOWYJAZLHPSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O2/c1-3-25-11-13-27(14-12-25)23-28-15-17-29(18-16-28)32(30-19-21-31(22-20-30)33(34)35)24(2)9-10-26-7-5-4-6-8-26/h1,4-8,11-14,19-22,28-29,32H,2,9-10,15-18,23H2,(H,34,35).
What are the key properties of 4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid?
4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid has a molecular weight of 462.63 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid is sourced from PubChem (CID 166856963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).