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

C30H29ClF3NO — CID 139873909

IUPAC2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine
SMILESCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C30H29ClF3NO/c1-2-3-4-15-36-25-13-12-24(35-19-25)11-6-20-7-14-26-23(16-20)10-9-22(30(26)34)8-5-21-17-27(32)29(31)28(33)18-21/h7,9-10,12-14,16-19H,2-6,8,11,15H2,1H3
InChIKeyUSLMJHXBIHJECG-UHFFFAOYSA-N
MW512.02 g/mol
LogP8.44
Rot. Bonds11

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

2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine (PubChem CID 139873909) has the molecular formula C30H29ClF3NO and a molecular weight of 512.02 g/mol. Its IUPAC name is 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine.

Molecular Properties

Compound Name2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine
PubChem CID139873909
Molecular FormulaC30H29ClF3NO
Molecular Weight512.02 g/mol
Exact Mass511.19
IUPAC Name2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine
SMILESCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C30H29ClF3NO/c1-2-3-4-15-36-25-13-12-24(35-19-25)11-6-20-7-14-26-23(16-20)10-9-22(30(26)34)8-5-21-17-27(32)29(31)28(33)18-21/h7,9-10,12-14,16-19H,2-6,8,11,15H2,1H3
InChIKeyUSLMJHXBIHJECG-UHFFFAOYSA-N
XLogP8.44
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.02
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine
CID 139874697
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
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine
CID 139872731
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentylpyridine
CID 139872467
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-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine
CID 139870722
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentylpyridine
CID 139873560
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine?
The IUPAC name of 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine (CID 139873909) is 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine.
What is the SMILES notation for 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine?
The canonical SMILES for 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine is CCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine?
The InChIKey is USLMJHXBIHJECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3NO/c1-2-3-4-15-36-25-13-12-24(35-19-25)11-6-20-7-14-26-23(16-20)10-9-22(30(26)34)8-5-21-17-27(32)29(31)28(33)18-21/h7,9-10,12-14,16-19H,2-6,8,11,15H2,1H3.
What are the key properties of 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine?
2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine has a molecular weight of 512.02 g/mol, XLogP of 8.44, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine is sourced from PubChem (CID 139873909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).