[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate

C35H52O4 — CID 67884838

IUPAC[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCC)cc2)cc1
InChIInChI=1S/C35H52O4/c1-3-5-7-8-9-13-27-37-32-21-19-31(20-22-32)35(36)39-34-25-23-33(24-26-34)38-28-14-18-30-17-12-11-16-29(30)15-10-6-4-2/h19-26,29-30H,3-18,27-28H2,1-2H3
InChIKeyJIFZEAWQQHVPIH-UHFFFAOYSA-N
MW536.80 g/mol
LogP10.19
Rot. Bonds19

About [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate

[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate (PubChem CID 67884838) has the molecular formula C35H52O4 and a molecular weight of 536.80 g/mol. Its IUPAC name is [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
PubChem CID67884838
Molecular FormulaC35H52O4
Molecular Weight536.80 g/mol
Exact Mass536.39
IUPAC Name[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCC)cc2)cc1
InChIInChI=1S/C35H52O4/c1-3-5-7-8-9-13-27-37-32-21-19-31(20-22-32)35(36)39-34-25-23-33(24-26-34)38-28-14-18-30-17-12-11-16-29(30)15-10-6-4-2/h19-26,29-30H,3-18,27-28H2,1-2H3
InChIKeyJIFZEAWQQHVPIH-UHFFFAOYSA-N
XLogP10.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate 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

[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884616
(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884549
(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884749
(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884576
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
CID 67884712
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67885057
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 67884612
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate
CID 67884747
[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67884636

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate (CID 67884838) is [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCC)cc2)cc1.
What is the InChIKey of [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate?
The InChIKey is JIFZEAWQQHVPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O4/c1-3-5-7-8-9-13-27-37-32-21-19-31(20-22-32)35(36)39-34-25-23-33(24-26-34)38-28-14-18-30-17-12-11-16-29(30)15-10-6-4-2/h19-26,29-30H,3-18,27-28H2,1-2H3.
What are the key properties of [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate?
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate has a molecular weight of 536.80 g/mol, XLogP of 10.19, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 67884838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).