2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile

C22H27NO3 — CID 122220607

IUPAC2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile
SMILESCOc1cc(-c2cc(C(C)C)c(C#N)c(C(C)C)c2)cc(OC)c1OC
InChIInChI=1S/C22H27NO3/c1-13(2)17-8-15(9-18(14(3)4)19(17)12-23)16-10-20(24-5)22(26-7)21(11-16)25-6/h8-11,13-14H,1-7H3
InChIKeyWBKWMAOVPPFSGY-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.50
Rot. Bonds6

About 2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile

2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile (PubChem CID 122220607) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile
PubChem CID122220607
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile
SMILESCOc1cc(-c2cc(C(C)C)c(C#N)c(C(C)C)c2)cc(OC)c1OC
InChIInChI=1S/C22H27NO3/c1-13(2)17-8-15(9-18(14(3)4)19(17)12-23)16-10-20(24-5)22(26-7)21(11-16)25-6/h8-11,13-14H,1-7H3
InChIKeyWBKWMAOVPPFSGY-UHFFFAOYSA-N
XLogP5.50
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2,3-dimethoxy-6-methylbenzonitrile
CID 117393170
2-methoxy-6-propan-2-ylbenzonitrile
CID 59589303
3,4,5-trimethoxybenzene-1,2-dicarbonitrile
CID 162965127
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
2-amino-6-methoxy-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile
CID 2731102
2-[6-amino-5-cyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)acetamide
CID 11123811
3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile
CID 117291786
2-amino-6-(3,4-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 3502077
4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile
CID 166439451
3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile
CID 117286568
5-chloro-4-methoxy-2-propan-2-ylbenzonitrile
CID 117299631
2,3-dimethoxynaphthalene-1-carbonitrile
CID 177120866

Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile?
The IUPAC name of 2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile (CID 122220607) is 2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile.
What is the SMILES notation for 2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile?
The canonical SMILES for 2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile is COc1cc(-c2cc(C(C)C)c(C#N)c(C(C)C)c2)cc(OC)c1OC.
What is the InChIKey of 2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile?
The InChIKey is WBKWMAOVPPFSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-13(2)17-8-15(9-18(14(3)4)19(17)12-23)16-10-20(24-5)22(26-7)21(11-16)25-6/h8-11,13-14H,1-7H3.
What are the key properties of 2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile?
2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile has a molecular weight of 353.46 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile is sourced from PubChem (CID 122220607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).