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

C29H25ClF2O — CID 139874997

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
SMILESC=CCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C29H25ClF2O/c1-2-17-33-25-13-6-20(7-14-25)3-4-21-8-15-26-24(18-21)12-11-23(29(26)32)10-5-22-9-16-27(30)28(31)19-22/h2,6-9,11-16,18-19H,1,3-5,10,17H2
InChIKeyZPOFPBDJTPFCAS-UHFFFAOYSA-N
MW462.97 g/mol
LogP7.91
Rot. Bonds9

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

2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene (PubChem CID 139874997) has the molecular formula C29H25ClF2O and a molecular weight of 462.97 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
PubChem CID139874997
Molecular FormulaC29H25ClF2O
Molecular Weight462.97 g/mol
Exact Mass462.16
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
SMILESC=CCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C29H25ClF2O/c1-2-17-33-25-13-6-20(7-14-25)3-4-21-8-15-26-24(18-21)12-11-23(29(26)32)10-5-22-9-16-27(30)28(31)19-22/h2,6-9,11-16,18-19H,1,3-5,10,17H2
InChIKeyZPOFPBDJTPFCAS-UHFFFAOYSA-N
XLogP7.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.97
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874139
2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine
CID 139873941
6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873753
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-(4-chlorophenyl)ethyl]-6-[2-(4-ethoxyphenyl)ethyl]-1-fluoronaphthalene
CID 139870838
6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
CID 139872248
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139872621
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-prop-2-enoxyphenyl)naphthalene
CID 139871625
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene
CID 139873183
2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyridine
CID 139875494
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene
CID 139870749
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene (CID 139874997) is 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene is C=CCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene?
The InChIKey is ZPOFPBDJTPFCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2O/c1-2-17-33-25-13-6-20(7-14-25)3-4-21-8-15-26-24(18-21)12-11-23(29(26)32)10-5-22-9-16-27(30)28(31)19-22/h2,6-9,11-16,18-19H,1,3-5,10,17H2.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene?
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene has a molecular weight of 462.97 g/mol, XLogP of 7.91, 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-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene is sourced from PubChem (CID 139874997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).