(5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate

C21H22FNO5 — CID 37136114

IUPAC(5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCc2cc(C#N)ccc2F)cc(OCC)c1OCC
InChIInChI=1S/C21H22FNO5/c1-4-25-18-10-15(11-19(26-5-2)20(18)27-6-3)21(24)28-13-16-9-14(12-23)7-8-17(16)22/h7-11H,4-6,13H2,1-3H3
InChIKeyGOELLUNSMLEHBH-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.25
Rot. Bonds9

About (5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate

(5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate (PubChem CID 37136114) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate
PubChem CID37136114
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name(5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCc2cc(C#N)ccc2F)cc(OCC)c1OCC
InChIInChI=1S/C21H22FNO5/c1-4-25-18-10-15(11-19(26-5-2)20(18)27-6-3)21(24)28-13-16-9-14(12-23)7-8-17(16)22/h7-11H,4-6,13H2,1-3H3
InChIKeyGOELLUNSMLEHBH-UHFFFAOYSA-N
XLogP4.25
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate (CID 37136114) is (5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OCc2cc(C#N)ccc2F)cc(OCC)c1OCC.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate?
The InChIKey is GOELLUNSMLEHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-4-25-18-10-15(11-19(26-5-2)20(18)27-6-3)21(24)28-13-16-9-14(12-23)7-8-17(16)22/h7-11H,4-6,13H2,1-3H3.
What are the key properties of (5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate?
(5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate has a molecular weight of 387.41 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate is sourced from PubChem (CID 37136114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).