2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile

C24H31NO6 — CID 172750472

IUPAC2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile
SMILESCCCC(C#N)(Cc1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H31NO6/c1-8-9-24(15-25,17-12-20(28-4)23(31-7)21(13-17)29-5)14-16-10-18(26-2)22(30-6)19(11-16)27-3/h10-13H,8-9,14H2,1-7H3
InChIKeyKHNPCYFSLLNRBR-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.54
Rot. Bonds11

About 2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile

2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile (PubChem CID 172750472) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile
PubChem CID172750472
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile
SMILESCCCC(C#N)(Cc1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H31NO6/c1-8-9-24(15-25,17-12-20(28-4)23(31-7)21(13-17)29-5)14-16-10-18(26-2)22(30-6)19(11-16)27-3/h10-13H,8-9,14H2,1-7H3
InChIKeyKHNPCYFSLLNRBR-UHFFFAOYSA-N
XLogP4.54
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile (CID 172750472) is 2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile is CCCC(C#N)(Cc1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile?
The InChIKey is KHNPCYFSLLNRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-8-9-24(15-25,17-12-20(28-4)23(31-7)21(13-17)29-5)14-16-10-18(26-2)22(30-6)19(11-16)27-3/h10-13H,8-9,14H2,1-7H3.
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile?
2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile has a molecular weight of 429.51 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile is sourced from PubChem (CID 172750472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).