(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate

C27H35ClO3 — CID 67884576

IUPAC(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
SMILESCCCCCC1CCCCC1CCCOc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H35ClO3/c1-2-3-4-8-21-9-5-6-10-22(21)11-7-20-30-25-16-12-23(13-17-25)27(29)31-26-18-14-24(28)15-19-26/h12-19,21-22H,2-11,20H2,1H3
InChIKeyDMBCNBPWTDNOII-UHFFFAOYSA-N
MW443.03 g/mol
LogP8.10
Rot. Bonds11

About (4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate

(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate (PubChem CID 67884576) has the molecular formula C27H35ClO3 and a molecular weight of 443.03 g/mol. Its IUPAC name is (4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
PubChem CID67884576
Molecular FormulaC27H35ClO3
Molecular Weight443.03 g/mol
Exact Mass442.23
IUPAC Name(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
SMILESCCCCCC1CCCCC1CCCOc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H35ClO3/c1-2-3-4-8-21-9-5-6-10-22(21)11-7-20-30-25-16-12-23(13-17-25)27(29)31-26-18-14-24(28)15-19-26/h12-19,21-22H,2-11,20H2,1H3
InChIKeyDMBCNBPWTDNOII-UHFFFAOYSA-N
XLogP8.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 58.10
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-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate 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-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
(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-[3-(2-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 67884612
[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-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate
CID 67884566
(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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The IUPAC name of (4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate (CID 67884576) is (4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for (4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The canonical SMILES for (4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate is CCCCCC1CCCCC1CCCOc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The InChIKey is DMBCNBPWTDNOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClO3/c1-2-3-4-8-21-9-5-6-10-22(21)11-7-20-30-25-16-12-23(13-17-25)27(29)31-26-18-14-24(28)15-19-26/h12-19,21-22H,2-11,20H2,1H3.
What are the key properties of (4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate has a molecular weight of 443.03 g/mol, XLogP of 8.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 67884576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).