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

C20H17NO5 — CID 59331782

IUPAC2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile
SMILESCOc1cc(-c2cc(=O)c3c(OC)cc(OCC#N)cc3o2)ccc1C
InChIInChI=1S/C20H17NO5/c1-12-4-5-13(8-16(12)23-2)17-11-15(22)20-18(24-3)9-14(25-7-6-21)10-19(20)26-17/h4-5,8-11H,7H2,1-3H3
InChIKeyARBUKVACPBFJCM-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.69
Rot. Bonds5

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

2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile (PubChem CID 59331782) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile
PubChem CID59331782
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile
SMILESCOc1cc(-c2cc(=O)c3c(OC)cc(OCC#N)cc3o2)ccc1C
InChIInChI=1S/C20H17NO5/c1-12-4-5-13(8-16(12)23-2)17-11-15(22)20-18(24-3)9-14(25-7-6-21)10-19(20)26-17/h4-5,8-11H,7H2,1-3H3
InChIKeyARBUKVACPBFJCM-UHFFFAOYSA-N
XLogP3.69
TPSA81.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile
CID 59331779
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
5,7-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 11623517
2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile
CID 175017796
2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
CID 157085920
7-ethoxy-5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 72703441
2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
CID 67582589
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-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
CID 163008395
2-[4-[3-(dimethylamino)propoxy]phenyl]-5,7-dimethoxychromen-4-one
CID 90681219
5,7-diethoxy-2-(4-ethoxyphenyl)chromen-4-one
CID 174788047

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile?
The IUPAC name of 2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile (CID 59331782) is 2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile.
What is the SMILES notation for 2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile?
The canonical SMILES for 2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile is COc1cc(-c2cc(=O)c3c(OC)cc(OCC#N)cc3o2)ccc1C.
What is the InChIKey of 2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile?
The InChIKey is ARBUKVACPBFJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12-4-5-13(8-16(12)23-2)17-11-15(22)20-18(24-3)9-14(25-7-6-21)10-19(20)26-17/h4-5,8-11H,7H2,1-3H3.
What are the key properties of 2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile?
2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile has a molecular weight of 351.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile is sourced from PubChem (CID 59331782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).