4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile

C31H23F2N — CID 139850973

IUPAC4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
SMILESC=CCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(C#N)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C31H23F2N/c1-2-3-4-22-5-7-23(8-6-22)9-10-24-13-18-29-27(19-24)17-16-26(31(29)33)14-11-25-12-15-28(21-34)30(32)20-25/h2,5-8,12-13,15-20H,1,3-4,9-10H2
InChIKeyCIZATFYKMSMRLB-UHFFFAOYSA-N
MW447.53 g/mol
LogP7.29
Rot. Bonds6

About 4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile

4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile (PubChem CID 139850973) has the molecular formula C31H23F2N and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
PubChem CID139850973
Molecular FormulaC31H23F2N
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
SMILESC=CCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(C#N)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C31H23F2N/c1-2-3-4-22-5-7-23(8-6-22)9-10-24-13-18-29-27(19-24)17-16-26(31(29)33)14-11-25-12-15-28(21-34)30(32)20-25/h2,5-8,12-13,15-20H,1,3-4,9-10H2
InChIKeyCIZATFYKMSMRLB-UHFFFAOYSA-N
XLogP7.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139876866
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
CID 139872494
6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139850659
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
CID 139851411
6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile
CID 139817636
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877363
4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139851298

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile (CID 139850973) is 4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile is C=CCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(C#N)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile?
The InChIKey is CIZATFYKMSMRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N/c1-2-3-4-22-5-7-23(8-6-22)9-10-24-13-18-29-27(19-24)17-16-26(31(29)33)14-11-25-12-15-28(21-34)30(32)20-25/h2,5-8,12-13,15-20H,1,3-4,9-10H2.
What are the key properties of 4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile?
4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile has a molecular weight of 447.53 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile is sourced from PubChem (CID 139850973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).