5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine

C24H29ClFNO — CID 59257433

IUPAC5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine
SMILESCCCCCCOc1ccc(-c2ccc(C3=CCC(C)CC3)nc2)c(F)c1Cl
InChIInChI=1S/C24H29ClFNO/c1-3-4-5-6-15-28-22-14-12-20(24(26)23(22)25)19-11-13-21(27-16-19)18-9-7-17(2)8-10-18/h9,11-14,16-17H,3-8,10,15H2,1-2H3
InChIKeyBIDLAZPSTZQBTQ-UHFFFAOYSA-N
MW401.95 g/mol
LogP7.70
Rot. Bonds8

About 5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine

5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine (PubChem CID 59257433) has the molecular formula C24H29ClFNO and a molecular weight of 401.95 g/mol. Its IUPAC name is 5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine.

Molecular Properties

Compound Name5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine
PubChem CID59257433
Molecular FormulaC24H29ClFNO
Molecular Weight401.95 g/mol
Exact Mass401.19
IUPAC Name5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine
SMILESCCCCCCOc1ccc(-c2ccc(C3=CCC(C)CC3)nc2)c(F)c1Cl
InChIInChI=1S/C24H29ClFNO/c1-3-4-5-6-15-28-22-14-12-20(24(26)23(22)25)19-11-13-21(27-16-19)18-9-7-17(2)8-10-18/h9,11-14,16-17H,3-8,10,15H2,1-2H3
InChIKeyBIDLAZPSTZQBTQ-UHFFFAOYSA-N
XLogP7.70
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.95
LogP ≤ 57.70
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 5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine?
The IUPAC name of 5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine (CID 59257433) is 5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine.
What is the SMILES notation for 5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine?
The canonical SMILES for 5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine is CCCCCCOc1ccc(-c2ccc(C3=CCC(C)CC3)nc2)c(F)c1Cl.
What is the InChIKey of 5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine?
The InChIKey is BIDLAZPSTZQBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFNO/c1-3-4-5-6-15-28-22-14-12-20(24(26)23(22)25)19-11-13-21(27-16-19)18-9-7-17(2)8-10-18/h9,11-14,16-17H,3-8,10,15H2,1-2H3.
What are the key properties of 5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine?
5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine has a molecular weight of 401.95 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluoro-4-hexoxyphenyl)-2-(4-methylcyclohexen-1-yl)pyridine is sourced from PubChem (CID 59257433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).