(4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate

C25H27F2NO5 — CID 54553363

IUPAC(4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate
SMILESCCCCCCCOC1COC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)CO1
InChIInChI=1S/C25H27F2NO5/c1-2-3-4-5-6-13-30-22-16-31-21(15-32-22)17-7-9-18(10-8-17)25(29)33-20-12-11-19(14-28)23(26)24(20)27/h7-12,21-22H,2-6,13,15-16H2,1H3
InChIKeyZLLFGNTXZDIQPO-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.46
Rot. Bonds10

About (4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate

(4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate (PubChem CID 54553363) has the molecular formula C25H27F2NO5 and a molecular weight of 459.49 g/mol. Its IUPAC name is (4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate.

Molecular Properties

Compound Name(4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate
PubChem CID54553363
Molecular FormulaC25H27F2NO5
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Name(4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate
SMILESCCCCCCCOC1COC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)CO1
InChIInChI=1S/C25H27F2NO5/c1-2-3-4-5-6-13-30-22-16-31-21(15-32-22)17-7-9-18(10-8-17)25(29)33-20-12-11-19(14-28)23(26)24(20)27/h7-12,21-22H,2-6,13,15-16H2,1H3
InChIKeyZLLFGNTXZDIQPO-UHFFFAOYSA-N
XLogP5.46
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate
CID 23052093
2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639252
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate?
The IUPAC name of (4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate (CID 54553363) is (4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate.
What is the SMILES notation for (4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate?
The canonical SMILES for (4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate is CCCCCCCOC1COC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)CO1.
What is the InChIKey of (4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate?
The InChIKey is ZLLFGNTXZDIQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO5/c1-2-3-4-5-6-13-30-22-16-31-21(15-32-22)17-7-9-18(10-8-17)25(29)33-20-12-11-19(14-28)23(26)24(20)27/h7-12,21-22H,2-6,13,15-16H2,1H3.
What are the key properties of (4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate?
(4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate has a molecular weight of 459.49 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate is sourced from PubChem (CID 54553363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).