4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile

C20H21NO5 — CID 10498394

IUPAC4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile
SMILESCOc1ccc(C(=O)CC(C#N)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H21NO5/c1-23-16-7-5-13(6-8-16)17(22)9-15(12-21)14-10-18(24-2)20(26-4)19(11-14)25-3/h5-8,10-11,15H,9H2,1-4H3
InChIKeyXFHOXCXZYYWDSO-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.60
Rot. Bonds8

About 4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile

4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile (PubChem CID 10498394) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile
PubChem CID10498394
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile
SMILESCOc1ccc(C(=O)CC(C#N)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H21NO5/c1-23-16-7-5-13(6-8-16)17(22)9-15(12-21)14-10-18(24-2)20(26-4)19(11-14)25-3/h5-8,10-11,15H,9H2,1-4H3
InChIKeyXFHOXCXZYYWDSO-UHFFFAOYSA-N
XLogP3.60
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile
CID 177256341
(2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile
CID 1483901
2-(4-methoxybenzoyl)-4-oxopentanenitrile
CID 178031492
3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347
4-(4-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide
CID 49017115
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile
CID 10336303
4-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 4198373

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile?
The IUPAC name of 4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile (CID 10498394) is 4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile is COc1ccc(C(=O)CC(C#N)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile?
The InChIKey is XFHOXCXZYYWDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-23-16-7-5-13(6-8-16)17(22)9-15(12-21)14-10-18(24-2)20(26-4)19(11-14)25-3/h5-8,10-11,15H,9H2,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile?
4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile has a molecular weight of 355.39 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile is sourced from PubChem (CID 10498394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).