2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene

C29H24ClF3O — CID 139874139

IUPAC2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
SMILESC=CCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C29H24ClF3O/c1-2-15-34-24-12-6-19(7-13-24)3-4-20-8-14-25-23(16-20)11-10-22(29(25)33)9-5-21-17-26(31)28(30)27(32)18-21/h2,6-8,10-14,16-18H,1,3-5,9,15H2
InChIKeyPSRSUEWLKLTERB-UHFFFAOYSA-N
MW480.96 g/mol
LogP8.05
Rot. Bonds9

About 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene

2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene (PubChem CID 139874139) has the molecular formula C29H24ClF3O and a molecular weight of 480.96 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
PubChem CID139874139
Molecular FormulaC29H24ClF3O
Molecular Weight480.96 g/mol
Exact Mass480.15
IUPAC Name2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
SMILESC=CCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C29H24ClF3O/c1-2-15-34-24-12-6-19(7-13-24)3-4-20-8-14-25-23(16-20)11-10-22(29(25)33)9-5-21-17-26(31)28(30)27(32)18-21/h2,6-8,10-14,16-18H,1,3-5,9,15H2
InChIKeyPSRSUEWLKLTERB-UHFFFAOYSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.96
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874997
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine
CID 139873277
1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874285
2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine
CID 139873941
2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyridine
CID 139875494
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-prop-2-enoxyphenyl)naphthalene
CID 139871625
6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
CID 139872248
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene
CID 139870749
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139872621
2-[2-(4-chlorophenyl)ethyl]-6-[2-(4-ethoxyphenyl)ethyl]-1-fluoronaphthalene
CID 139870838
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene
CID 139873058

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene?
The IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene (CID 139874139) is 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene?
The canonical SMILES for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene is C=CCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene?
The InChIKey is PSRSUEWLKLTERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3O/c1-2-15-34-24-12-6-19(7-13-24)3-4-20-8-14-25-23(16-20)11-10-22(29(25)33)9-5-21-17-26(31)28(30)27(32)18-21/h2,6-8,10-14,16-18H,1,3-5,9,15H2.
What are the key properties of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene?
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene has a molecular weight of 480.96 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene is sourced from PubChem (CID 139874139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).