2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine

C29H37ClFNO — CID 59257311

IUPAC2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine
SMILESCCCCOc1ccc(C2=CCC(c3ccc(C4CCC(CC)CC4)cn3)CC2)c(F)c1Cl
InChIInChI=1S/C29H37ClFNO/c1-3-5-18-33-27-17-15-25(29(31)28(27)30)22-10-12-23(13-11-22)26-16-14-24(19-32-26)21-8-6-20(4-2)7-9-21/h10,14-17,19-21,23H,3-9,11-13,18H2,1-2H3
InChIKeyFNEXTEKSHHCPBR-UHFFFAOYSA-N
MW470.07 g/mol
LogP9.09
Rot. Bonds8

About 2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine

2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine (PubChem CID 59257311) has the molecular formula C29H37ClFNO and a molecular weight of 470.07 g/mol. Its IUPAC name is 2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine.

Molecular Properties

Compound Name2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine
PubChem CID59257311
Molecular FormulaC29H37ClFNO
Molecular Weight470.07 g/mol
Exact Mass469.25
IUPAC Name2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine
SMILESCCCCOc1ccc(C2=CCC(c3ccc(C4CCC(CC)CC4)cn3)CC2)c(F)c1Cl
InChIInChI=1S/C29H37ClFNO/c1-3-5-18-33-27-17-15-25(29(31)28(27)30)22-10-12-23(13-11-22)26-16-14-24(19-32-26)21-8-6-20(4-2)7-9-21/h10,14-17,19-21,23H,3-9,11-13,18H2,1-2H3
InChIKeyFNEXTEKSHHCPBR-UHFFFAOYSA-N
XLogP9.09
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.07
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine 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 2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine?
The IUPAC name of 2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine (CID 59257311) is 2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine.
What is the SMILES notation for 2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine?
The canonical SMILES for 2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine is CCCCOc1ccc(C2=CCC(c3ccc(C4CCC(CC)CC4)cn3)CC2)c(F)c1Cl.
What is the InChIKey of 2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine?
The InChIKey is FNEXTEKSHHCPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFNO/c1-3-5-18-33-27-17-15-25(29(31)28(27)30)22-10-12-23(13-11-22)26-16-14-24(19-32-26)21-8-6-20(4-2)7-9-21/h10,14-17,19-21,23H,3-9,11-13,18H2,1-2H3.
What are the key properties of 2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine?
2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine has a molecular weight of 470.07 g/mol, XLogP of 9.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butoxy-3-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-5-(4-ethylcyclohexyl)pyridine is sourced from PubChem (CID 59257311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).