6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene

C30H27ClF2 — CID 139873753

IUPAC6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C30H27ClF2/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-12-17-27-26(19-23)16-15-25(30(27)33)14-11-24-13-18-28(31)29(32)20-24/h2,5-8,12-13,15-20H,1,3-4,9-11,14H2
InChIKeyNTIJHCJOAAZNKS-UHFFFAOYSA-N
MW461.00 g/mol
LogP8.46
Rot. Bonds9

About 6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene

6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene (PubChem CID 139873753) has the molecular formula C30H27ClF2 and a molecular weight of 461.00 g/mol. Its IUPAC name is 6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene
PubChem CID139873753
Molecular FormulaC30H27ClF2
Molecular Weight461.00 g/mol
Exact Mass460.18
IUPAC Name6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C30H27ClF2/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-12-17-27-26(19-23)16-15-25(30(27)33)14-11-24-13-18-28(31)29(32)20-24/h2,5-8,12-13,15-20H,1,3-4,9-11,14H2
InChIKeyNTIJHCJOAAZNKS-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-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
CID 139872248
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874997
5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane
CID 139872592
2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine
CID 139873941
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
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-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874139
4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139873321
5-but-3-enyl-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine
CID 139870793

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene?
The IUPAC name of 6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene (CID 139873753) is 6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene?
The canonical SMILES for 6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene is C=CCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene?
The InChIKey is NTIJHCJOAAZNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-12-17-27-26(19-23)16-15-25(30(27)33)14-11-24-13-18-28(31)29(32)20-24/h2,5-8,12-13,15-20H,1,3-4,9-11,14H2.
What are the key properties of 6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene?
6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)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-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139873753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).