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

C27H20ClF — CID 139851165

IUPAC2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene
SMILESCCCc1ccc(-c2ccc3c(F)c(C#Cc4ccc(Cl)cc4)ccc3c2)cc1
InChIInChI=1S/C27H20ClF/c1-2-3-19-4-9-21(10-5-19)23-14-17-26-24(18-23)13-12-22(27(26)29)11-6-20-7-15-25(28)16-8-20/h4-5,7-10,12-18H,2-3H2,1H3
InChIKeyZVCVBRJSENDGSS-UHFFFAOYSA-N
MW398.91 g/mol
LogP7.65
Rot. Bonds3

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

2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene (PubChem CID 139851165) has the molecular formula C27H20ClF and a molecular weight of 398.91 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene
PubChem CID139851165
Molecular FormulaC27H20ClF
Molecular Weight398.91 g/mol
Exact Mass398.12
IUPAC Name2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene
SMILESCCCc1ccc(-c2ccc3c(F)c(C#Cc4ccc(Cl)cc4)ccc3c2)cc1
InChIInChI=1S/C27H20ClF/c1-2-3-19-4-9-21(10-5-19)23-14-17-26-24(18-23)13-12-22(27(26)29)11-6-20-7-15-25(28)16-8-20/h4-5,7-10,12-18H,2-3H2,1H3
InChIKeyZVCVBRJSENDGSS-UHFFFAOYSA-N
XLogP7.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 57.65
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-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-propylnaphthalene
CID 139851265
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405
4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139850846
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877097
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene
CID 139876511
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene?
The IUPAC name of 2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene (CID 139851165) is 2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene is CCCc1ccc(-c2ccc3c(F)c(C#Cc4ccc(Cl)cc4)ccc3c2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene?
The InChIKey is ZVCVBRJSENDGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF/c1-2-3-19-4-9-21(10-5-19)23-14-17-26-24(18-23)13-12-22(27(26)29)11-6-20-7-15-25(28)16-8-20/h4-5,7-10,12-18H,2-3H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene?
2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene has a molecular weight of 398.91 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene is sourced from PubChem (CID 139851165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).