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

C29H24ClF — CID 139850571

IUPAC2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(Cl)cc4)ccc3c2)cc1
InChIInChI=1S/C29H24ClF/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-18-28-25(20-23)15-19-27(29(28)31)24-13-16-26(30)17-14-24/h6-9,12-20H,2-5H2,1H3
InChIKeyLWSLJQIUZAITEJ-UHFFFAOYSA-N
MW426.96 g/mol
LogP8.43
Rot. Bonds5

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

2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene (PubChem CID 139850571) has the molecular formula C29H24ClF and a molecular weight of 426.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
PubChem CID139850571
Molecular FormulaC29H24ClF
Molecular Weight426.96 g/mol
Exact Mass426.16
IUPAC Name2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(Cl)cc4)ccc3c2)cc1
InChIInChI=1S/C29H24ClF/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-18-28-25(20-23)15-19-27(29(28)31)24-13-16-26(30)17-14-24/h6-9,12-20H,2-5H2,1H3
InChIKeyLWSLJQIUZAITEJ-UHFFFAOYSA-N
XLogP8.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.96
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139877520
6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene
CID 139850668
1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene
CID 139850799
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-(trifluoromethyl)phenyl]naphthalene
CID 139850769
1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139850494
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850499
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
CID 139877090
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene (CID 139850571) is 2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene is CCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(Cl)cc4)ccc3c2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The InChIKey is LWSLJQIUZAITEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-18-28-25(20-23)15-19-27(29(28)31)24-13-16-26(30)17-14-24/h6-9,12-20H,2-5H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene has a molecular weight of 426.96 g/mol, XLogP of 8.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139850571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).