2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile

C19H12N2O6 — CID 175017796

IUPAC2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile
SMILESN#CCOc1cc(O)c2c(=O)cc(-c3ccc(OCC#N)c(O)c3)oc2c1
InChIInChI=1S/C19H12N2O6/c20-3-5-25-12-8-14(23)19-15(24)10-17(27-18(19)9-12)11-1-2-16(13(22)7-11)26-6-4-21/h1-2,7-10,22-23H,5-6H2
InChIKeyAAYITBMEYRBLIA-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.68
Rot. Bonds5

About 2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile

2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile (PubChem CID 175017796) has the molecular formula C19H12N2O6 and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile
PubChem CID175017796
Molecular FormulaC19H12N2O6
Molecular Weight364.31 g/mol
Exact Mass364.07
IUPAC Name2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile
SMILESN#CCOc1cc(O)c2c(=O)cc(-c3ccc(OCC#N)c(O)c3)oc2c1
InChIInChI=1S/C19H12N2O6/c20-3-5-25-12-8-14(23)19-15(24)10-17(27-18(19)9-12)11-1-2-16(13(22)7-11)26-6-4-21/h1-2,7-10,22-23H,5-6H2
InChIKeyAAYITBMEYRBLIA-UHFFFAOYSA-N
XLogP2.68
TPSA136.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile
CID 15389638
2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile
CID 59331779
2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile
CID 59331782
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 12794885
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;5-methyl-2-(4-methyl-3-phenylmethoxyphenyl)-7-phenylmethoxychromen-4-one
CID 86755123
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 44583449
tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
CID 69027346
5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
CID 131859007
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride
CID 142688405
sodium 2-hydroxy-5-(5-hydroxy-4-oxo-7-propoxychromen-2-yl)phenolate
CID 177001497
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
5-hydroxy-2-phenyl-7-(3-phenylprop-2-enoxy)chromen-4-one
CID 6802595

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile (CID 175017796) is 2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile is N#CCOc1cc(O)c2c(=O)cc(-c3ccc(OCC#N)c(O)c3)oc2c1.
What is the InChIKey of 2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile?
The InChIKey is AAYITBMEYRBLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O6/c20-3-5-25-12-8-14(23)19-15(24)10-17(27-18(19)9-12)11-1-2-16(13(22)7-11)26-6-4-21/h1-2,7-10,22-23H,5-6H2.
What are the key properties of 2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile?
2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile has a molecular weight of 364.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile is sourced from PubChem (CID 175017796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).