[4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate

C27H36O3 — CID 53416199

IUPAC[4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C27H36O3/c1-3-5-6-20-29-25-16-14-24(15-17-25)27(28)30-26-18-12-23(13-19-26)22-10-8-21(7-4-2)9-11-22/h12-19,21-22H,3-11,20H2,1-2H3
InChIKeyPDFZIWGYZQKRAW-UHFFFAOYSA-N
MW408.58 g/mol
LogP7.55
Rot. Bonds10

About [4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate

[4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate (PubChem CID 53416199) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate
PubChem CID53416199
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C27H36O3/c1-3-5-6-20-29-25-16-14-24(15-17-25)27(28)30-26-18-12-23(13-19-26)22-10-8-21(7-4-2)9-11-22/h12-19,21-22H,3-11,20H2,1-2H3
InChIKeyPDFZIWGYZQKRAW-UHFFFAOYSA-N
XLogP7.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate (CID 53416199) is [4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate?
The InChIKey is PDFZIWGYZQKRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-3-5-6-20-29-25-16-14-24(15-17-25)27(28)30-26-18-12-23(13-19-26)22-10-8-21(7-4-2)9-11-22/h12-19,21-22H,3-11,20H2,1-2H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate?
[4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate has a molecular weight of 408.58 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 4-pentoxybenzoate is sourced from PubChem (CID 53416199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).