3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile

C19H18N2O3 — CID 54232611

IUPAC3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile
SMILESCOc1ccc(C(CC#N)n2cc3ccccc3c2O)cc1OC
InChIInChI=1S/C19H18N2O3/c1-23-17-8-7-13(11-18(17)24-2)16(9-10-20)21-12-14-5-3-4-6-15(14)19(21)22/h3-8,11-12,16,22H,9H2,1-2H3
InChIKeyQKILCMYENZCCHS-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.87
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile

3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile (PubChem CID 54232611) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile
PubChem CID54232611
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile
SMILESCOc1ccc(C(CC#N)n2cc3ccccc3c2O)cc1OC
InChIInChI=1S/C19H18N2O3/c1-23-17-8-7-13(11-18(17)24-2)16(9-10-20)21-12-14-5-3-4-6-15(14)19(21)22/h3-8,11-12,16,22H,9H2,1-2H3
InChIKeyQKILCMYENZCCHS-UHFFFAOYSA-N
XLogP3.87
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile (CID 54232611) is 3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile is COc1ccc(C(CC#N)n2cc3ccccc3c2O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile?
The InChIKey is QKILCMYENZCCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-23-17-8-7-13(11-18(17)24-2)16(9-10-20)21-12-14-5-3-4-6-15(14)19(21)22/h3-8,11-12,16,22H,9H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile?
3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile has a molecular weight of 322.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile is sourced from PubChem (CID 54232611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).