1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile

C17H20N2O4 — CID 11500649

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile
SMILESCOc1ccc(CCN2C(=O)C(C#N)=C(C)C2(C)O)cc1OC
InChIInChI=1S/C17H20N2O4/c1-11-13(10-18)16(20)19(17(11,2)21)8-7-12-5-6-14(22-3)15(9-12)23-4/h5-6,9,21H,7-8H2,1-4H3
InChIKeyNLMWMOUPQYZKMS-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.64
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile (PubChem CID 11500649) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile
PubChem CID11500649
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile
SMILESCOc1ccc(CCN2C(=O)C(C#N)=C(C)C2(C)O)cc1OC
InChIInChI=1S/C17H20N2O4/c1-11-13(10-18)16(20)19(17(11,2)21)8-7-12-5-6-14(22-3)15(9-12)23-4/h5-6,9,21H,7-8H2,1-4H3
InChIKeyNLMWMOUPQYZKMS-UHFFFAOYSA-N
XLogP1.64
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile (CID 11500649) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile is COc1ccc(CCN2C(=O)C(C#N)=C(C)C2(C)O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile?
The InChIKey is NLMWMOUPQYZKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-13(10-18)16(20)19(17(11,2)21)8-7-12-5-6-14(22-3)15(9-12)23-4/h5-6,9,21H,7-8H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile is sourced from PubChem (CID 11500649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).