diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate

C20H19NO5 — CID 7643441

IUPACdiethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(OCc2ccc(C#N)cc2)cc(C(=O)OCC)c1
InChIInChI=1S/C20H19NO5/c1-3-24-19(22)16-9-17(20(23)25-4-2)11-18(10-16)26-13-15-7-5-14(12-21)6-8-15/h5-11H,3-4,13H2,1-2H3
InChIKeyCBVXZNUNFGUGLR-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.49
Rot. Bonds7

About diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate

diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate (PubChem CID 7643441) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
PubChem CID7643441
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namediethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(OCc2ccc(C#N)cc2)cc(C(=O)OCC)c1
InChIInChI=1S/C20H19NO5/c1-3-24-19(22)16-9-17(20(23)25-4-2)11-18(10-16)26-13-15-7-5-14(12-21)6-8-15/h5-11H,3-4,13H2,1-2H3
InChIKeyCBVXZNUNFGUGLR-UHFFFAOYSA-N
XLogP3.49
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate
CID 66818619
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
3-[(4-cyanophenyl)methoxy]benzamide
CID 18354600
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate
CID 23255595
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
ethyl 3-cyano-5-(methoxymethyl)benzoate
CID 22996220

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate (CID 7643441) is diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(OCc2ccc(C#N)cc2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate?
The InChIKey is CBVXZNUNFGUGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-3-24-19(22)16-9-17(20(23)25-4-2)11-18(10-16)26-13-15-7-5-14(12-21)6-8-15/h5-11H,3-4,13H2,1-2H3.
What are the key properties of diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate?
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 7643441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).