ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate

C22H19NO7 — CID 54479874

IUPACethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(OCC(O)COc3ccc(C#N)cc3)cc2o1
InChIInChI=1S/C22H19NO7/c1-2-27-22(26)21-10-19(25)18-8-7-17(9-20(18)30-21)29-13-15(24)12-28-16-5-3-14(11-23)4-6-16/h3-10,15,24H,2,12-13H2,1H3
InChIKeyXOGFDTHVHYLMIG-UHFFFAOYSA-N
MW409.39 g/mol
LogP2.66
Rot. Bonds8

About ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate

ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate (PubChem CID 54479874) has the molecular formula C22H19NO7 and a molecular weight of 409.39 g/mol. Its IUPAC name is ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
PubChem CID54479874
Molecular FormulaC22H19NO7
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Nameethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(OCC(O)COc3ccc(C#N)cc3)cc2o1
InChIInChI=1S/C22H19NO7/c1-2-27-22(26)21-10-19(25)18-8-7-17(9-20(18)30-21)29-13-15(24)12-28-16-5-3-14(11-23)4-6-16/h3-10,15,24H,2,12-13H2,1H3
InChIKeyXOGFDTHVHYLMIG-UHFFFAOYSA-N
XLogP2.66
TPSA118.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455
7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 13090982
ethyl 7-iodo-4-oxochromene-2-carboxylate
CID 119089265
CID 53249579
CID 53249579
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959
4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile
CID 109413972
(2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate
CID 2782265
ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one
CID 160975514
ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 162212037
7-cyano-4-oxochromene-2-carboxylic acid
CID 151758187
methyl 7-methoxy-4-oxochromene-2-carboxylate
CID 739444

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate (CID 54479874) is ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2ccc(OCC(O)COc3ccc(C#N)cc3)cc2o1.
What is the InChIKey of ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
The InChIKey is XOGFDTHVHYLMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO7/c1-2-27-22(26)21-10-19(25)18-8-7-17(9-20(18)30-21)29-13-15(24)12-28-16-5-3-14(11-23)4-6-16/h3-10,15,24H,2,12-13H2,1H3.
What are the key properties of ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 54479874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).