4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile

C28H20FN — CID 139850430

IUPAC4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile
SMILESCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(C#N)cc4)ccc3c2)cc1
InChIInChI=1S/C28H20FN/c1-2-3-20-4-6-21(7-5-20)8-9-22-12-16-27-25(18-22)15-17-26(28(27)29)24-13-10-23(19-30)11-14-24/h4-7,10-18H,2-3H2,1H3
InChIKeyDUXVKRJAIJACTL-UHFFFAOYSA-N
MW389.47 g/mol
LogP6.87
Rot. Bonds3

About 4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile

4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile (PubChem CID 139850430) has the molecular formula C28H20FN and a molecular weight of 389.47 g/mol. Its IUPAC name is 4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile
PubChem CID139850430
Molecular FormulaC28H20FN
Molecular Weight389.47 g/mol
Exact Mass389.16
IUPAC Name4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile
SMILESCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(C#N)cc4)ccc3c2)cc1
InChIInChI=1S/C28H20FN/c1-2-3-20-4-6-21(7-5-20)8-9-22-12-16-27-25(18-22)15-17-26(28(27)29)24-13-10-23(19-30)11-14-24/h4-7,10-18H,2-3H2,1H3
InChIKeyDUXVKRJAIJACTL-UHFFFAOYSA-N
XLogP6.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139850846
6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139877520
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571
1-fluoro-2-propyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877196
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-(trifluoromethyl)phenyl]naphthalene
CID 139850769
1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene
CID 139850799
1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139850801
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
CID 139877090
2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139875768

Frequently Asked Questions

What is the IUPAC name of 4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile (CID 139850430) is 4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile is CCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(C#N)cc4)ccc3c2)cc1.
What is the InChIKey of 4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile?
The InChIKey is DUXVKRJAIJACTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN/c1-2-3-20-4-6-21(7-5-20)8-9-22-12-16-27-25(18-22)15-17-26(28(27)29)24-13-10-23(19-30)11-14-24/h4-7,10-18H,2-3H2,1H3.
What are the key properties of 4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile?
4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile has a molecular weight of 389.47 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 139850430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).