2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine

C32H34F3NO — CID 139874697

IUPAC2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine
SMILESCCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C32H34F3NO/c1-2-3-4-5-6-19-37-28-16-15-27(36-22-28)14-8-23-9-17-29-26(20-23)13-12-25(32(29)35)11-7-24-10-18-30(33)31(34)21-24/h9-10,12-13,15-18,20-22H,2-8,11,14,19H2,1H3
InChIKeyDOIMUBXWEQPYDE-UHFFFAOYSA-N
MW505.62 g/mol
LogP8.57
Rot. Bonds13

About 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine

2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine (PubChem CID 139874697) has the molecular formula C32H34F3NO and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine.

Molecular Properties

Compound Name2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine
PubChem CID139874697
Molecular FormulaC32H34F3NO
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine
SMILESCCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C32H34F3NO/c1-2-3-4-5-6-19-37-28-16-15-27(36-22-28)14-8-23-9-17-29-26(20-23)13-12-25(32(29)35)11-7-24-10-18-30(33)31(34)21-24/h9-10,12-13,15-18,20-22H,2-8,11,14,19H2,1H3
InChIKeyDOIMUBXWEQPYDE-UHFFFAOYSA-N
XLogP8.57
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 58.57
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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Related Compounds

2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine
CID 139873909
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine
CID 139873607
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine
CID 139871589
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentylpyridine
CID 139873560
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139872835
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine
CID 139873484
2-[2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]ethyl]-5-heptylpyridine
CID 139873357
2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentylpyridine
CID 139872467

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine?
The IUPAC name of 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine (CID 139874697) is 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine.
What is the SMILES notation for 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine?
The canonical SMILES for 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine is CCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine?
The InChIKey is DOIMUBXWEQPYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3NO/c1-2-3-4-5-6-19-37-28-16-15-27(36-22-28)14-8-23-9-17-29-26(20-23)13-12-25(32(29)35)11-7-24-10-18-30(33)31(34)21-24/h9-10,12-13,15-18,20-22H,2-8,11,14,19H2,1H3.
What are the key properties of 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine?
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine has a molecular weight of 505.62 g/mol, XLogP of 8.57, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine is sourced from PubChem (CID 139874697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).