1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene

C37H56O — CID 57027738

IUPAC1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCCCC1CCCCC1CCCOc1ccc(-c2ccc(CCC3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C37H56O/c1-3-5-6-11-33-12-7-8-13-34(33)14-9-29-38-37-27-25-36(26-28-37)35-23-21-32(22-24-35)20-19-31-17-15-30(10-4-2)16-18-31/h21-28,30-31,33-34H,3-20,29H2,1-2H3
InChIKeyDVVZKJQJJRJPAN-UHFFFAOYSA-N
MW516.85 g/mol
LogP11.44
Rot. Bonds15

About 1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene

1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene (PubChem CID 57027738) has the molecular formula C37H56O and a molecular weight of 516.85 g/mol. Its IUPAC name is 1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
PubChem CID57027738
Molecular FormulaC37H56O
Molecular Weight516.85 g/mol
Exact Mass516.43
IUPAC Name1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCCCC1CCCCC1CCCOc1ccc(-c2ccc(CCC3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C37H56O/c1-3-5-6-11-33-12-7-8-13-34(33)14-9-29-38-37-27-25-36(26-28-37)35-23-21-32(22-24-35)20-19-31-17-15-30(10-4-2)16-18-31/h21-28,30-31,33-34H,3-20,29H2,1-2H3
InChIKeyDVVZKJQJJRJPAN-UHFFFAOYSA-N
XLogP11.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.85
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene
CID 173349748
1-(2-cyclohexylethyl)-4-(4-undecoxyphenyl)benzene
CID 173349817
1-[3-(2-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 57242235
1-propoxy-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 15641416
1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
CID 57258842
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene
CID 57204959
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene?
The IUPAC name of 1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene (CID 57027738) is 1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene.
What is the SMILES notation for 1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene?
The canonical SMILES for 1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene is CCCCCC1CCCCC1CCCOc1ccc(-c2ccc(CCC3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of 1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene?
The InChIKey is DVVZKJQJJRJPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O/c1-3-5-6-11-33-12-7-8-13-34(33)14-9-29-38-37-27-25-36(26-28-37)35-23-21-32(22-24-35)20-19-31-17-15-30(10-4-2)16-18-31/h21-28,30-31,33-34H,3-20,29H2,1-2H3.
What are the key properties of 1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene?
1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene has a molecular weight of 516.85 g/mol, XLogP of 11.44, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 57027738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).