1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene

C24H28O — CID 58933295

IUPAC1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
SMILESCCCOc1ccc(C#Cc2ccc(C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C24H28O/c1-3-18-25-24-16-10-21(11-17-24)7-6-20-8-14-23(15-9-20)22-12-4-19(2)5-13-22/h8-11,14-17,19,22H,3-5,12-13,18H2,1-2H3
InChIKeyKSSUGYFRWSGSPN-UHFFFAOYSA-N
MW332.49 g/mol
LogP6.17
Rot. Bonds4

About 1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene

1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene (PubChem CID 58933295) has the molecular formula C24H28O and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
PubChem CID58933295
Molecular FormulaC24H28O
Molecular Weight332.49 g/mol
Exact Mass332.21
IUPAC Name1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
SMILESCCCOc1ccc(C#Cc2ccc(C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C24H28O/c1-3-18-25-24-16-10-21(11-17-24)7-6-20-8-14-23(15-9-20)22-12-4-19(2)5-13-22/h8-11,14-17,19,22H,3-5,12-13,18H2,1-2H3
InChIKeyKSSUGYFRWSGSPN-UHFFFAOYSA-N
XLogP6.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 19984266
5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
CID 161141309
1-methoxy-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 159401504
(4-cyclopropylphenyl)-(4-propoxyphenyl)methanol
CID 79970800
4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 59875355
1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657214
tribromo-[3-[4-(4-methylcyclohexyl)phenoxy]propyl]silane
CID 18612110
3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile
CID 18598595
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-(cyclopropylmethoxy)-4-(4-methylcyclohexyl)benzene
CID 21137247
2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene
CID 19912664
2-fluoro-5-[2-[4-(4-propoxyphenyl)cyclohexyl]ethynyl]pyridine
CID 19765570

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene (CID 58933295) is 1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene is CCCOc1ccc(C#Cc2ccc(C3CCC(C)CC3)cc2)cc1.
What is the InChIKey of 1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene?
The InChIKey is KSSUGYFRWSGSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O/c1-3-18-25-24-16-10-21(11-17-24)7-6-20-8-14-23(15-9-20)22-12-4-19(2)5-13-22/h8-11,14-17,19,22H,3-5,12-13,18H2,1-2H3.
What are the key properties of 1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene?
1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene has a molecular weight of 332.49 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 58933295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).