2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene

C31H31ClF2 — CID 139874282

IUPAC2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
SMILESCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C31H31ClF2/c1-2-3-4-5-23-7-12-25(30(33)21-23)13-8-24-11-19-29-27(20-24)16-15-26(31(29)34)14-6-22-9-17-28(32)18-10-22/h7,9-12,15-21H,2-6,8,13-14H2,1H3
InChIKeyKHQFGUWVTJSYRH-UHFFFAOYSA-N
MW477.04 g/mol
LogP9.07
Rot. Bonds10

About 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene

2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene (PubChem CID 139874282) has the molecular formula C31H31ClF2 and a molecular weight of 477.04 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
PubChem CID139874282
Molecular FormulaC31H31ClF2
Molecular Weight477.04 g/mol
Exact Mass476.21
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
SMILESCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C31H31ClF2/c1-2-3-4-5-23-7-12-25(30(33)21-23)13-8-24-11-19-29-27(20-24)16-15-26(31(29)34)14-6-22-9-17-28(32)18-10-22/h7,9-12,15-21H,2-6,8,13-14H2,1H3
InChIKeyKHQFGUWVTJSYRH-UHFFFAOYSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.04
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139874274
4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874122
1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871678
2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871188
6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
CID 139873026
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalene
CID 139871149
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene
CID 139874931
2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871731
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874017
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179
2-[2-(4-chlorophenyl)ethyl]-6-[2-(4-ethoxyphenyl)ethyl]-1-fluoronaphthalene
CID 139870838
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene (CID 139874282) is 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene is CCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene?
The InChIKey is KHQFGUWVTJSYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2/c1-2-3-4-5-23-7-12-25(30(33)21-23)13-8-24-11-19-29-27(20-24)16-15-26(31(29)34)14-6-22-9-17-28(32)18-10-22/h7,9-12,15-21H,2-6,8,13-14H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene?
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene has a molecular weight of 477.04 g/mol, XLogP of 9.07, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene is sourced from PubChem (CID 139874282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).