(6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate

C25H22F3NO2 — CID 139817608

IUPAC(6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc3c(F)c(C#N)c(F)cc3c2)c(F)c1
InChIInChI=1S/C25H22F3NO2/c1-2-3-4-5-6-7-16-8-10-20(22(26)12-16)25(30)31-18-9-11-19-17(13-18)14-23(27)21(15-29)24(19)28/h8-14H,2-7H2,1H3
InChIKeyAERWMNHQLJEEOU-UHFFFAOYSA-N
MW425.45 g/mol
LogP6.86
Rot. Bonds8

About (6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate

(6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate (PubChem CID 139817608) has the molecular formula C25H22F3NO2 and a molecular weight of 425.45 g/mol. Its IUPAC name is (6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate.

Molecular Properties

Compound Name(6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate
PubChem CID139817608
Molecular FormulaC25H22F3NO2
Molecular Weight425.45 g/mol
Exact Mass425.16
IUPAC Name(6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc3c(F)c(C#N)c(F)cc3c2)c(F)c1
InChIInChI=1S/C25H22F3NO2/c1-2-3-4-5-6-7-16-8-10-20(22(26)12-16)25(30)31-18-9-11-19-17(13-18)14-23(27)21(15-29)24(19)28/h8-14H,2-7H2,1H3
InChIKeyAERWMNHQLJEEOU-UHFFFAOYSA-N
XLogP6.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 56.86
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) 4-butyl-2-fluorobenzoate
CID 139817580
(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
[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
CID 139856181
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
CID 139883264
[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate
CID 19858768
[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
CID 19858958
(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate
CID 58203209
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399

Frequently Asked Questions

What is the IUPAC name of (6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate?
The IUPAC name of (6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate (CID 139817608) is (6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate.
What is the SMILES notation for (6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate?
The canonical SMILES for (6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate is CCCCCCCc1ccc(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-fluoro-4-heptylbenzoate?
The InChIKey is AERWMNHQLJEEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO2/c1-2-3-4-5-6-7-16-8-10-20(22(26)12-16)25(30)31-18-9-11-19-17(13-18)14-23(27)21(15-29)24(19)28/h8-14H,2-7H2,1H3.
What are the key properties of (6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate?
(6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate has a molecular weight of 425.45 g/mol, XLogP of 6.86, 8 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-fluoro-4-heptylbenzoate is sourced from PubChem (CID 139817608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).