[5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate

C31H44ClNO3 — CID 54452770

IUPAC[5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ncc(OC(=O)C3CCC(CCCCC)CC3)cc2Cl)cc1
InChIInChI=1S/C31H44ClNO3/c1-3-5-7-8-9-11-21-35-27-19-17-25(18-20-27)30-29(32)22-28(23-33-30)36-31(34)26-15-13-24(14-16-26)12-10-6-4-2/h17-20,22-24,26H,3-16,21H2,1-2H3
InChIKeyWWCDDHADTPCYNH-UHFFFAOYSA-N
MW514.15 g/mol
LogP9.43
Rot. Bonds15

About [5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate

[5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 54452770) has the molecular formula C31H44ClNO3 and a molecular weight of 514.15 g/mol. Its IUPAC name is [5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID54452770
Molecular FormulaC31H44ClNO3
Molecular Weight514.15 g/mol
Exact Mass513.30
IUPAC Name[5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ncc(OC(=O)C3CCC(CCCCC)CC3)cc2Cl)cc1
InChIInChI=1S/C31H44ClNO3/c1-3-5-7-8-9-11-21-35-27-19-17-25(18-20-27)30-29(32)22-28(23-33-30)36-31(34)26-15-13-24(14-16-26)12-10-6-4-2/h17-20,22-24,26H,3-16,21H2,1-2H3
InChIKeyWWCDDHADTPCYNH-UHFFFAOYSA-N
XLogP9.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.15
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate 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-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376059
3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine
CID 19050000
[2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
CID 22085460
[4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 58671893
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
CID 70559218
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 101158431
(4-pentoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57092047

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate (CID 54452770) is [5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate is CCCCCCCCOc1ccc(-c2ncc(OC(=O)C3CCC(CCCCC)CC3)cc2Cl)cc1.
What is the InChIKey of [5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is WWCDDHADTPCYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClNO3/c1-3-5-7-8-9-11-21-35-27-19-17-25(18-20-27)30-29(32)22-28(23-33-30)36-31(34)26-15-13-24(14-16-26)12-10-6-4-2/h17-20,22-24,26H,3-16,21H2,1-2H3.
What are the key properties of [5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate?
[5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 514.15 g/mol, XLogP of 9.43, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 54452770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).