(6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate

C22H16F3NO2 — CID 139817580

IUPAC(6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc3c(F)c(C#N)c(F)cc3c2)c(F)c1
InChIInChI=1S/C22H16F3NO2/c1-2-3-4-13-5-7-17(19(23)9-13)22(27)28-15-6-8-16-14(10-15)11-20(24)18(12-26)21(16)25/h5-11H,2-4H2,1H3
InChIKeyZIHQPNWZHQISEU-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.69
Rot. Bonds5

About (6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate

(6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate (PubChem CID 139817580) has the molecular formula C22H16F3NO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is (6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate.

Molecular Properties

Compound Name(6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate
PubChem CID139817580
Molecular FormulaC22H16F3NO2
Molecular Weight383.37 g/mol
Exact Mass383.11
IUPAC Name(6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc3c(F)c(C#N)c(F)cc3c2)c(F)c1
InChIInChI=1S/C22H16F3NO2/c1-2-3-4-13-5-7-17(19(23)9-13)22(27)28-15-6-8-16-14(10-15)11-20(24)18(12-26)21(16)25/h5-11H,2-4H2,1H3
InChIKeyZIHQPNWZHQISEU-UHFFFAOYSA-N
XLogP5.69
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate
CID 139817608
(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate
CID 139817629
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
CID 139856181
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
6-[4-(4-ethylphenyl)phenyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817536
(6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate
CID 139853957
[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
CID 19858958
(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
CID 139883264
(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate
CID 58203209

Frequently Asked Questions

What is the IUPAC name of (6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate?
The IUPAC name of (6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate (CID 139817580) is (6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate.
What is the SMILES notation for (6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate?
The canonical SMILES for (6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate is CCCCc1ccc(C(=O)Oc2ccc3c(F)c(C#N)c(F)cc3c2)c(F)c1.
What is the InChIKey of (6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate?
The InChIKey is ZIHQPNWZHQISEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO2/c1-2-3-4-13-5-7-17(19(23)9-13)22(27)28-15-6-8-16-14(10-15)11-20(24)18(12-26)21(16)25/h5-11H,2-4H2,1H3.
What are the key properties of (6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate?
(6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate has a molecular weight of 383.37 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate is sourced from PubChem (CID 139817580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).