2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile

C20H17NO6 — CID 59331779

IUPAC2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(OCC#N)cc3o2)cc1OC
InChIInChI=1S/C20H17NO6/c1-23-15-5-4-12(8-17(15)24-2)16-11-14(22)20-18(25-3)9-13(26-7-6-21)10-19(20)27-16/h4-5,8-11H,7H2,1-3H3
InChIKeyHNNPUGUAZSBNGF-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.39
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile

2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile (PubChem CID 59331779) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile
PubChem CID59331779
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(OCC#N)cc3o2)cc1OC
InChIInChI=1S/C20H17NO6/c1-23-15-5-4-12(8-17(15)24-2)16-11-14(22)20-18(25-3)9-13(26-7-6-21)10-19(20)27-16/h4-5,8-11H,7H2,1-3H3
InChIKeyHNNPUGUAZSBNGF-UHFFFAOYSA-N
XLogP3.39
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile
CID 59331782
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile
CID 15389638
2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
CID 157085920
2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile
CID 175017796
2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
CID 67582589
[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
CID 163008395
5,7-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 11623517
7-ethoxy-5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 72703441
2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162997168
tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
CID 69027346
2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163033217

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile (CID 59331779) is 2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile is COc1ccc(-c2cc(=O)c3c(OC)cc(OCC#N)cc3o2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile?
The InChIKey is HNNPUGUAZSBNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-23-15-5-4-12(8-17(15)24-2)16-11-14(22)20-18(25-3)9-13(26-7-6-21)10-19(20)27-16/h4-5,8-11H,7H2,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile?
2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile has a molecular weight of 367.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile is sourced from PubChem (CID 59331779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).