benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C20H19NO5 — CID 6211755

IUPACbenzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C(\C#N)C(=O)OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C20H19NO5/c1-23-17-10-15(11-18(24-2)19(17)25-3)9-16(12-21)20(22)26-13-14-7-5-4-6-8-14/h4-11H,13H2,1-3H3/b16-9+
InChIKeyMUBJXYNIURUUTF-CXUHLZMHSA-N
MW353.37 g/mol
LogP3.36
Rot. Bonds7

About benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 6211755) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID6211755
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namebenzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C(\C#N)C(=O)OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C20H19NO5/c1-23-17-10-15(11-18(24-2)19(17)25-3)9-16(12-21)20(22)26-13-14-7-5-4-6-8-14/h4-11H,13H2,1-3H3/b16-9+
InChIKeyMUBJXYNIURUUTF-CXUHLZMHSA-N
XLogP3.36
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6388789
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
benzyl (Z)-2-cyano-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 6275024
benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate
CID 21231247
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
(E)-2-cyano-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 9398441
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
CID 4200264
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide
CID 3986355
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 6211755) is benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C(\C#N)C(=O)OCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is MUBJXYNIURUUTF-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H19NO5/c1-23-17-10-15(11-18(24-2)19(17)25-3)9-16(12-21)20(22)26-13-14-7-5-4-6-8-14/h4-11H,13H2,1-3H3/b16-9+.
What are the key properties of benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 353.37 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6211755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).