2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine

C32H34ClF2N — CID 139873807

IUPAC2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine
SMILESCCCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C32H34ClF2N/c1-2-3-4-5-6-7-25-10-17-28(36-22-25)16-9-23-11-18-29-27(20-23)15-14-26(32(29)35)13-8-24-12-19-30(33)31(34)21-24/h10-12,14-15,17-22H,2-9,13,16H2,1H3
InChIKeyOGBNUBNAFAZFIM-UHFFFAOYSA-N
MW506.08 g/mol
LogP9.25
Rot. Bonds12

About 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine

2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine (PubChem CID 139873807) has the molecular formula C32H34ClF2N and a molecular weight of 506.08 g/mol. Its IUPAC name is 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine.

Molecular Properties

Compound Name2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine
PubChem CID139873807
Molecular FormulaC32H34ClF2N
Molecular Weight506.08 g/mol
Exact Mass505.23
IUPAC Name2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine
SMILESCCCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C32H34ClF2N/c1-2-3-4-5-6-7-25-10-17-28(36-22-25)16-9-23-11-18-29-27(20-23)15-14-26(32(29)35)13-8-24-12-19-30(33)31(34)21-24/h10-12,14-15,17-22H,2-9,13,16H2,1H3
InChIKeyOGBNUBNAFAZFIM-UHFFFAOYSA-N
XLogP9.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.08
LogP ≤ 59.25
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

4-Chlorobenzo(f)isoquinoline
CID 11401613
3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517
4-[6-(3,4-Difluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine
CID 25033809
4-[6-(4-Fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine;hydrochloride
CID 25033725
4-[6-(3,4-Difluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine;hydrochloride
CID 25033808
4-[6-(3,4-Difluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine;hydrochloride
CID 25033657
13-Chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155527187
(1R)-N-[(4-chlorophenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethanamine
CID 162671176
2-[Bis-(4-chloro-phenyl)-methyl]-pyridine
CID 297163
6-[bis(4-chlorophenyl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline
CID 118329957
Quinoline, 7-chloro-4-((4-fluorophenyl)methyl)-
CID 164175
1-methyl-2-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium chloride
CID 44379714

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine?
The IUPAC name of 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine (CID 139873807) is 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine.
What is the SMILES notation for 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine?
The canonical SMILES for 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine is CCCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine?
The InChIKey is OGBNUBNAFAZFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF2N/c1-2-3-4-5-6-7-25-10-17-28(36-22-25)16-9-23-11-18-29-27(20-23)15-14-26(32(29)35)13-8-24-12-19-30(33)31(34)21-24/h10-12,14-15,17-22H,2-9,13,16H2,1H3.
What are the key properties of 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine?
2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine has a molecular weight of 506.08 g/mol, XLogP of 9.25, 12 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-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine is sourced from PubChem (CID 139873807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).