2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine

C29H31ClFNO — CID 59257133

IUPAC2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine
SMILESCCCCCC1CC=C(c2ccc(-c3ccc(-c4ccc(OC)cc4)cn3)c(F)c2Cl)CC1
InChIInChI=1S/C29H31ClFNO/c1-3-4-5-6-20-7-9-22(10-8-20)25-16-17-26(29(31)28(25)30)27-18-13-23(19-32-27)21-11-14-24(33-2)15-12-21/h9,11-20H,3-8,10H2,1-2H3
InChIKeyIMKKLFIQRBTAJC-UHFFFAOYSA-N
MW464.02 g/mol
LogP8.98
Rot. Bonds8

About 2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine

2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine (PubChem CID 59257133) has the molecular formula C29H31ClFNO and a molecular weight of 464.02 g/mol. Its IUPAC name is 2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine.

Molecular Properties

Compound Name2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine
PubChem CID59257133
Molecular FormulaC29H31ClFNO
Molecular Weight464.02 g/mol
Exact Mass463.21
IUPAC Name2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine
SMILESCCCCCC1CC=C(c2ccc(-c3ccc(-c4ccc(OC)cc4)cn3)c(F)c2Cl)CC1
InChIInChI=1S/C29H31ClFNO/c1-3-4-5-6-20-7-9-22(10-8-20)25-16-17-26(29(31)28(25)30)27-18-13-23(19-32-27)21-11-14-24(33-2)15-12-21/h9,11-20H,3-8,10H2,1-2H3
InChIKeyIMKKLFIQRBTAJC-UHFFFAOYSA-N
XLogP8.98
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.02
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine?
The IUPAC name of 2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine (CID 59257133) is 2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine.
What is the SMILES notation for 2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine?
The canonical SMILES for 2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine is CCCCCC1CC=C(c2ccc(-c3ccc(-c4ccc(OC)cc4)cn3)c(F)c2Cl)CC1.
What is the InChIKey of 2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine?
The InChIKey is IMKKLFIQRBTAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFNO/c1-3-4-5-6-20-7-9-22(10-8-20)25-16-17-26(29(31)28(25)30)27-18-13-23(19-32-27)21-11-14-24(33-2)15-12-21/h9,11-20H,3-8,10H2,1-2H3.
What are the key properties of 2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine?
2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine has a molecular weight of 464.02 g/mol, XLogP of 8.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine is sourced from PubChem (CID 59257133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).