1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene

C31H32 — CID 140998010

IUPAC1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(C#Cc4ccc(C)cc4)cc3)cc2)CC1
InChIInChI=1S/C31H32/c1-3-4-5-25-12-16-28(17-13-25)30-20-22-31(23-21-30)29-18-14-27(15-19-29)11-10-26-8-6-24(2)7-9-26/h3,6-9,14-15,18-23,25,28H,1,4-5,12-13,16-17H2,2H3
InChIKeyDIWCCVILVBUXHQ-UHFFFAOYSA-N
MW404.60 g/mol
LogP8.30
Rot. Bonds5

About 1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene

1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene (PubChem CID 140998010) has the molecular formula C31H32 and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
PubChem CID140998010
Molecular FormulaC31H32
Molecular Weight404.60 g/mol
Exact Mass404.25
IUPAC Name1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(C#Cc4ccc(C)cc4)cc3)cc2)CC1
InChIInChI=1S/C31H32/c1-3-4-5-25-12-16-28(17-13-25)30-20-22-31(23-21-30)29-18-14-27(15-19-29)11-10-26-8-6-24(2)7-9-26/h3,6-9,14-15,18-23,25,28H,1,4-5,12-13,16-17H2,2H3
InChIKeyDIWCCVILVBUXHQ-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 58.30
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-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene
CID 163625490
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 18724321
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
1-(4-ethenylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene
CID 59929165
2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869655
1-methyl-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 18341909
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 158251328
1-(4-but-3-enylcyclohexyl)-4-(4-methylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-(4-methylphenyl)benzene;1-methyl-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene;1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 161280634
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 144806030
1-[4-(4-but-3-enylcyclohexyl)phenyl]-4-methoxy-2,3-dimethylbenzene
CID 59288380
1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 19777678
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene?
The IUPAC name of 1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene (CID 140998010) is 1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene.
What is the SMILES notation for 1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene?
The canonical SMILES for 1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene is C=CCCC1CCC(c2ccc(-c3ccc(C#Cc4ccc(C)cc4)cc3)cc2)CC1.
What is the InChIKey of 1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene?
The InChIKey is DIWCCVILVBUXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32/c1-3-4-5-25-12-16-28(17-13-25)30-20-22-31(23-21-30)29-18-14-27(15-19-29)11-10-26-8-6-24(2)7-9-26/h3,6-9,14-15,18-23,25,28H,1,4-5,12-13,16-17H2,2H3.
What are the key properties of 1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene?
1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene has a molecular weight of 404.60 g/mol, XLogP of 8.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene is sourced from PubChem (CID 140998010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).