3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile

C26H25NO6 — CID 141184872

IUPAC3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile
SMILESCOc1ccc(C(=O)C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1
InChIInChI=1S/C26H25NO6/c1-29-21-11-10-18(12-22(21)33-16-17-8-6-5-7-9-17)25(28)20(15-27)19-13-23(30-2)26(32-4)24(14-19)31-3/h5-14,20H,16H2,1-4H3
InChIKeyIEVANIDRNMNVJG-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.79
Rot. Bonds10

About 3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile

3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile (PubChem CID 141184872) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile
PubChem CID141184872
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile
SMILESCOc1ccc(C(=O)C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1
InChIInChI=1S/C26H25NO6/c1-29-21-11-10-18(12-22(21)33-16-17-8-6-5-7-9-17)25(28)20(15-27)19-13-23(30-2)26(32-4)24(14-19)31-3/h5-14,20H,16H2,1-4H3
InChIKeyIEVANIDRNMNVJG-UHFFFAOYSA-N
XLogP4.79
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
[2-(4-methoxy-3-phenylmethoxyphenyl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 101165003
2-hydroxyimino-1-(4-methoxy-3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 77138204
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
[acetyloxy-(4-methoxy-3-phenylmethoxyphenyl)methyl] acetate
CID 101183057
1-(3-methoxy-4-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4049023
(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
CID 98449932
(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one
CID 93481400
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile?
The IUPAC name of 3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile (CID 141184872) is 3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile?
The canonical SMILES for 3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile is COc1ccc(C(=O)C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1.
What is the InChIKey of 3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile?
The InChIKey is IEVANIDRNMNVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-29-21-11-10-18(12-22(21)33-16-17-8-6-5-7-9-17)25(28)20(15-27)19-13-23(30-2)26(32-4)24(14-19)31-3/h5-14,20H,16H2,1-4H3.
What are the key properties of 3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile?
3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile has a molecular weight of 447.49 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile is sourced from PubChem (CID 141184872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).