2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine

C31H33ClFN — CID 139870840

IUPAC2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine
SMILESCCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)nc1
InChIInChI=1S/C31H33ClFN/c1-2-3-4-5-6-25-11-19-29(34-22-25)18-10-24-12-20-30-27(21-24)15-14-26(31(30)33)13-7-23-8-16-28(32)17-9-23/h8-9,11-12,14-17,19-22H,2-7,10,13,18H2,1H3
InChIKeyITBBOLFFTWOXJS-UHFFFAOYSA-N
MW474.06 g/mol
LogP8.72
Rot. Bonds11

About 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine

2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine (PubChem CID 139870840) has the molecular formula C31H33ClFN and a molecular weight of 474.06 g/mol. Its IUPAC name is 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine.

Molecular Properties

Compound Name2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine
PubChem CID139870840
Molecular FormulaC31H33ClFN
Molecular Weight474.06 g/mol
Exact Mass473.23
IUPAC Name2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine
SMILESCCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)nc1
InChIInChI=1S/C31H33ClFN/c1-2-3-4-5-6-25-11-19-29(34-22-25)18-10-24-12-20-30-27(21-24)15-14-26(31(30)33)13-7-23-8-16-28(32)17-9-23/h8-9,11-12,14-17,19-22H,2-7,10,13,18H2,1H3
InChIKeyITBBOLFFTWOXJS-UHFFFAOYSA-N
XLogP8.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.06
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(+-)-Chlorpheniramine
CID 2725
Dexchlorpheniramine
CID 33036
(-)-Chlorpheniramine
CID 716121
4-Chlorobenzo(f)isoquinoline
CID 11401613
4-[6-(4-Fluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033735
3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517
4-[6-(4-Fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine
CID 25033726
4-[6-(3,4-Difluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine
CID 25033809
3-(9-Phenanthryl)pyridine
CID 11687499
5-(4-Chlorophenyl)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)phenyl]ethynyl]pyridine
CID 9978378
8-(3-(1-(4-Chlorophenyl)-2-(pyridin-4-yl)ethyl)phenyl)-6-isopropylquinoline
CID 10183196
5-(4-Chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine
CID 11740891

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine?
The IUPAC name of 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine (CID 139870840) is 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine.
What is the SMILES notation for 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine?
The canonical SMILES for 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine is CCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)nc1.
What is the InChIKey of 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine?
The InChIKey is ITBBOLFFTWOXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN/c1-2-3-4-5-6-25-11-19-29(34-22-25)18-10-24-12-20-30-27(21-24)15-14-26(31(30)33)13-7-23-8-16-28(32)17-9-23/h8-9,11-12,14-17,19-22H,2-7,10,13,18H2,1H3.
What are the key properties of 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine?
2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine has a molecular weight of 474.06 g/mol, XLogP of 8.72, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine is sourced from PubChem (CID 139870840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).