6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene

C30H27ClF2 — CID 139872248

IUPAC6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C30H27ClF2/c1-2-3-4-22-6-11-24(29(32)20-22)12-7-23-10-18-28-26(19-23)15-14-25(30(28)33)13-5-21-8-16-27(31)17-9-21/h2,6,8-11,14-20H,1,3-5,7,12-13H2
InChIKeyCRHPEQHAUDAZBZ-UHFFFAOYSA-N
MW461.00 g/mol
LogP8.46
Rot. Bonds9

About 6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene

6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene (PubChem CID 139872248) has the molecular formula C30H27ClF2 and a molecular weight of 461.00 g/mol. Its IUPAC name is 6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
PubChem CID139872248
Molecular FormulaC30H27ClF2
Molecular Weight461.00 g/mol
Exact Mass460.18
IUPAC Name6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C30H27ClF2/c1-2-3-4-22-6-11-24(29(32)20-22)12-7-23-10-18-28-26(19-23)15-14-25(30(28)33)13-5-21-8-16-27(31)17-9-21/h2,6,8-11,14-20H,1,3-5,7,12-13H2
InChIKeyCRHPEQHAUDAZBZ-UHFFFAOYSA-N
XLogP8.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873753
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
CID 139874282
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalene
CID 139871149
6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873919
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874997
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874139
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139875167
6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139873017
5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139874315
4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
CID 139872494
2-[2-(4-chlorophenyl)ethyl]-6-[2-(4-ethoxyphenyl)ethyl]-1-fluoronaphthalene
CID 139870838
6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139875498

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene?
The IUPAC name of 6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene (CID 139872248) is 6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene?
The canonical SMILES for 6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene is C=CCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene?
The InChIKey is CRHPEQHAUDAZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2/c1-2-3-4-22-6-11-24(29(32)20-22)12-7-23-10-18-28-26(19-23)15-14-25(30(28)33)13-5-21-8-16-27(31)17-9-21/h2,6,8-11,14-20H,1,3-5,7,12-13H2.
What are the key properties of 6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene?
6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene has a molecular weight of 461.00 g/mol, XLogP of 8.46, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139872248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).