2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile

C21H20N2O3 — CID 3125929

IUPAC2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile
SMILESCOc1ccc(C(CC(=O)c2ccc(C)cc2)C(C#N)C#N)cc1OC
InChIInChI=1S/C21H20N2O3/c1-14-4-6-15(7-5-14)19(24)11-18(17(12-22)13-23)16-8-9-20(25-2)21(10-16)26-3/h4-10,17-18H,11H2,1-3H3
InChIKeyNXYJRFHKWDBBNI-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.03
Rot. Bonds7

About 2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile

2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile (PubChem CID 3125929) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile
PubChem CID3125929
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile
SMILESCOc1ccc(C(CC(=O)c2ccc(C)cc2)C(C#N)C#N)cc1OC
InChIInChI=1S/C21H20N2O3/c1-14-4-6-15(7-5-14)19(24)11-18(17(12-22)13-23)16-8-9-20(25-2)21(10-16)26-3/h4-10,17-18H,11H2,1-3H3
InChIKeyNXYJRFHKWDBBNI-UHFFFAOYSA-N
XLogP4.03
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile (CID 3125929) is 2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile is COc1ccc(C(CC(=O)c2ccc(C)cc2)C(C#N)C#N)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile?
The InChIKey is NXYJRFHKWDBBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-4-6-15(7-5-14)19(24)11-18(17(12-22)13-23)16-8-9-20(25-2)21(10-16)26-3/h4-10,17-18H,11H2,1-3H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile?
2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile has a molecular weight of 348.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedinitrile is sourced from PubChem (CID 3125929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).