6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene

C28H21ClF2 — CID 139850668

IUPAC6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C28H21ClF2/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-14-24-22(17-21)12-15-25(28(24)31)23-13-16-26(29)27(30)18-23/h5-8,11-18H,2-4H2,1H3
InChIKeyGVKRQSOHKLQQRG-UHFFFAOYSA-N
MW430.93 g/mol
LogP8.18
Rot. Bonds4

About 6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene

6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene (PubChem CID 139850668) has the molecular formula C28H21ClF2 and a molecular weight of 430.93 g/mol. Its IUPAC name is 6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene
PubChem CID139850668
Molecular FormulaC28H21ClF2
Molecular Weight430.93 g/mol
Exact Mass430.13
IUPAC Name6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C28H21ClF2/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-14-24-22(17-21)12-15-25(28(24)31)23-13-16-26(29)27(30)18-23/h5-8,11-18H,2-4H2,1H3
InChIKeyGVKRQSOHKLQQRG-UHFFFAOYSA-N
XLogP8.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571
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
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
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139877520
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
CID 139877090
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
CID 139883309
1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene
CID 139850799
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene?
The IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene (CID 139850668) is 6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene.
What is the SMILES notation for 6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene?
The canonical SMILES for 6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene is CCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(Cl)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene?
The InChIKey is GVKRQSOHKLQQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF2/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-14-24-22(17-21)12-15-25(28(24)31)23-13-16-26(29)27(30)18-23/h5-8,11-18H,2-4H2,1H3.
What are the key properties of 6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene?
6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene has a molecular weight of 430.93 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene is sourced from PubChem (CID 139850668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).