(3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate

C20H21NO5 — CID 7776289

IUPAC(3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCc2cccc(C#N)c2)cc(OC)c1OC
InChIInChI=1S/C20H21NO5/c1-23-17-10-14(11-18(24-2)20(17)25-3)7-8-19(22)26-13-16-6-4-5-15(9-16)12-21/h4-6,9-11H,7-8,13H2,1-3H3
InChIKeyACRGIFIWERPNIL-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.26
Rot. Bonds8

About (3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate

(3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 7776289) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID7776289
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCc2cccc(C#N)c2)cc(OC)c1OC
InChIInChI=1S/C20H21NO5/c1-23-17-10-14(11-18(24-2)20(17)25-3)7-8-19(22)26-13-16-6-4-5-15(9-16)12-21/h4-6,9-11H,7-8,13H2,1-3H3
InChIKeyACRGIFIWERPNIL-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7766167
(3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate
CID 68847873
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
(3-cyanophenyl)methyl 2-(3-aminophenyl)acetate
CID 62499042
3-(4-methoxyphenyl)propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 11292180
(3-chlorophenyl)methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55368923
3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
CID 60889843
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019120
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of (3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate (CID 7776289) is (3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for (3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for (3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OCc2cccc(C#N)c2)cc(OC)c1OC.
What is the InChIKey of (3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is ACRGIFIWERPNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-23-17-10-14(11-18(24-2)20(17)25-3)7-8-19(22)26-13-16-6-4-5-15(9-16)12-21/h4-6,9-11H,7-8,13H2,1-3H3.
What are the key properties of (3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
(3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 355.39 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 7776289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).