6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene

C28H22ClF — CID 139850745

IUPAC6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(Cl)cc4)ccc3c2)cc1
InChIInChI=1S/C28H22ClF/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-11-17-27-24(19-22)14-18-26(28(27)30)23-12-15-25(29)16-13-23/h5-8,11-19H,2-4H2,1H3
InChIKeyYCADBCAINRLWPQ-UHFFFAOYSA-N
MW412.94 g/mol
LogP8.04
Rot. Bonds4

About 6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene

6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene (PubChem CID 139850745) has the molecular formula C28H22ClF and a molecular weight of 412.94 g/mol. Its IUPAC name is 6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
PubChem CID139850745
Molecular FormulaC28H22ClF
Molecular Weight412.94 g/mol
Exact Mass412.14
IUPAC Name6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(Cl)cc4)ccc3c2)cc1
InChIInChI=1S/C28H22ClF/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-11-17-27-24(19-22)14-18-26(28(27)30)23-12-15-25(29)16-13-23/h5-8,11-19H,2-4H2,1H3
InChIKeyYCADBCAINRLWPQ-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 58.04
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

2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571
6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene
CID 139850668
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
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
1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene
CID 139850799
4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile
CID 139850430
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139850494
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene?
The IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene (CID 139850745) is 6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene.
What is the SMILES notation for 6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene?
The canonical SMILES for 6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene is CCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(Cl)cc4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene?
The InChIKey is YCADBCAINRLWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-11-17-27-24(19-22)14-18-26(28(27)30)23-12-15-25(29)16-13-23/h5-8,11-19H,2-4H2,1H3.
What are the key properties of 6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene?
6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene has a molecular weight of 412.94 g/mol, XLogP of 8.04, 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-chlorophenyl)-1-fluoronaphthalene is sourced from PubChem (CID 139850745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).