ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate

C21H14N4O4 — CID 66818619

IUPACethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate
SMILESCCOC(=O)c1cc(Oc2ccc(C#N)cn2)cc(Oc2ccc(C#N)cn2)c1
InChIInChI=1S/C21H14N4O4/c1-2-27-21(26)16-7-17(28-19-5-3-14(10-22)12-24-19)9-18(8-16)29-20-6-4-15(11-23)13-25-20/h3-9,12-13H,2H2,1H3
InChIKeyNLCHJHVTBRLUSI-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.98
Rot. Bonds6

About ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate

ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate (PubChem CID 66818619) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate.

Molecular Properties

Compound Nameethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate
PubChem CID66818619
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC Nameethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate
SMILESCCOC(=O)c1cc(Oc2ccc(C#N)cn2)cc(Oc2ccc(C#N)cn2)c1
InChIInChI=1S/C21H14N4O4/c1-2-27-21(26)16-7-17(28-19-5-3-14(10-22)12-24-19)9-18(8-16)29-20-6-4-15(11-23)13-25-20/h3-9,12-13H,2H2,1H3
InChIKeyNLCHJHVTBRLUSI-UHFFFAOYSA-N
XLogP3.98
TPSA118.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 6-(2-chloro-4-cyanophenoxy)pyridine-3-carboxylate
CID 31536724
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
[4-[[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]amino]cyclohexyl]carbamic acid
CID 141280425
3-[(5-cyano-2-pyridinyl)oxy]-4-methylbenzoic acid
CID 61396265
ethyl 6-(4-fluorophenoxy)pyridine-3-carboxylate
CID 23149051
tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
CID 66818611
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 6-pyridin-3-yloxypyridine-3-carboxylate
CID 23149048
ethyl 6-[4-(aminomethyl)phenoxy]pyridine-3-carboxylate
CID 106485599
ethyl 6-[4-(methylaminomethyl)phenoxy]pyridine-3-carboxylate
CID 106486678
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate?
The IUPAC name of ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate (CID 66818619) is ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate.
What is the SMILES notation for ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate?
The canonical SMILES for ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate is CCOC(=O)c1cc(Oc2ccc(C#N)cn2)cc(Oc2ccc(C#N)cn2)c1.
What is the InChIKey of ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate?
The InChIKey is NLCHJHVTBRLUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4/c1-2-27-21(26)16-7-17(28-19-5-3-14(10-22)12-24-19)9-18(8-16)29-20-6-4-15(11-23)13-25-20/h3-9,12-13H,2H2,1H3.
What are the key properties of ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate?
ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate has a molecular weight of 386.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate is sourced from PubChem (CID 66818619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).