(2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile

C19H17NO6 — CID 95166750

IUPAC(2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc([C@H](C#N)C(=O)c2cc3c(c(OC)c2OC)OCO3)cc1
InChIInChI=1S/C19H17NO6/c1-22-12-6-4-11(5-7-12)14(9-20)16(21)13-8-15-18(26-10-25-15)19(24-3)17(13)23-2/h4-8,14H,10H2,1-3H3/t14-/m0/s1
InChIKeyKKLWXEUOUZMAGG-AWEZNQCLSA-N
MW355.35 g/mol
LogP2.93
Rot. Bonds6

About (2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile

(2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 95166750) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is (2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
PubChem CID95166750
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name(2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc([C@H](C#N)C(=O)c2cc3c(c(OC)c2OC)OCO3)cc1
InChIInChI=1S/C19H17NO6/c1-22-12-6-4-11(5-7-12)14(9-20)16(21)13-8-15-18(26-10-25-15)19(24-3)17(13)23-2/h4-8,14H,10H2,1-3H3/t14-/m0/s1
InChIKeyKKLWXEUOUZMAGG-AWEZNQCLSA-N
XLogP2.93
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 102883259
3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 60975493
2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55130827
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
CID 84713456
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 43334354
3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80523894
2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 55047712
(E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 42647939
3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 79990794
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 55364059

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of (2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile (CID 95166750) is (2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile is COc1ccc([C@H](C#N)C(=O)c2cc3c(c(OC)c2OC)OCO3)cc1.
What is the InChIKey of (2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is KKLWXEUOUZMAGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17NO6/c1-22-12-6-4-11(5-7-12)14(9-20)16(21)13-8-15-18(26-10-25-15)19(24-3)17(13)23-2/h4-8,14H,10H2,1-3H3/t14-/m0/s1.
What are the key properties of (2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile?
(2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 355.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 95166750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).