(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate

C23H17F4NO2 — CID 139817629

IUPAC(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate
SMILESCCCCCc1cc(F)c(C(=O)Oc2ccc3c(F)c(C#N)c(F)cc3c2)c(F)c1
InChIInChI=1S/C23H17F4NO2/c1-2-3-4-5-13-8-19(25)21(20(26)9-13)23(29)30-15-6-7-16-14(10-15)11-18(24)17(12-28)22(16)27/h6-11H,2-5H2,1H3
InChIKeyCHKDDOVPHZIKDP-UHFFFAOYSA-N
MW415.39 g/mol
LogP6.22
Rot. Bonds6

About (6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate

(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate (PubChem CID 139817629) has the molecular formula C23H17F4NO2 and a molecular weight of 415.39 g/mol. Its IUPAC name is (6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate.

Molecular Properties

Compound Name(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate
PubChem CID139817629
Molecular FormulaC23H17F4NO2
Molecular Weight415.39 g/mol
Exact Mass415.12
IUPAC Name(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate
SMILESCCCCCc1cc(F)c(C(=O)Oc2ccc3c(F)c(C#N)c(F)cc3c2)c(F)c1
InChIInChI=1S/C23H17F4NO2/c1-2-3-4-5-13-8-19(25)21(20(26)9-13)23(29)30-15-6-7-16-14(10-15)11-18(24)17(12-28)22(16)27/h6-11H,2-5H2,1H3
InChIKeyCHKDDOVPHZIKDP-UHFFFAOYSA-N
XLogP6.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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) 4-butyl-2-fluorobenzoate
CID 139817580
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
CID 54542932
(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
CID 139883264
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
CID 139856181
2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871188
(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
CID 139853890
6-[4-(4-ethylphenyl)phenyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817536
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874017

Frequently Asked Questions

What is the IUPAC name of (6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate?
The IUPAC name of (6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate (CID 139817629) is (6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate.
What is the SMILES notation for (6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate?
The canonical SMILES for (6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate is CCCCCc1cc(F)c(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) 2,6-difluoro-4-pentylbenzoate?
The InChIKey is CHKDDOVPHZIKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4NO2/c1-2-3-4-5-13-8-19(25)21(20(26)9-13)23(29)30-15-6-7-16-14(10-15)11-18(24)17(12-28)22(16)27/h6-11H,2-5H2,1H3.
What are the key properties of (6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate?
(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate has a molecular weight of 415.39 g/mol, XLogP of 6.22, 6 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) 2,6-difluoro-4-pentylbenzoate is sourced from PubChem (CID 139817629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).