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

C15H17NO5 — CID 6515913

IUPACethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C15H17NO5/c1-5-21-15(17)11(9-16)6-10-7-13(19-3)14(20-4)8-12(10)18-2/h6-8H,5H2,1-4H3/b11-6+
InChIKeyJNRMJRJOIFQHGX-IZZDOVSWSA-N
MW291.30 g/mol
LogP2.18
Rot. Bonds6

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

ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 6515913) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID6515913
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Nameethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C15H17NO5/c1-5-21-15(17)11(9-16)6-10-7-13(19-3)14(20-4)8-12(10)18-2/h6-8H,5H2,1-4H3/b11-6+
InChIKeyJNRMJRJOIFQHGX-IZZDOVSWSA-N
XLogP2.18
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.18
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

butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 9447247
(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
CID 845659
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 134366532
2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 126113718

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 6515913) is ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cc(OC)c(OC)cc1OC.
What is the InChIKey of ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is JNRMJRJOIFQHGX-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H17NO5/c1-5-21-15(17)11(9-16)6-10-7-13(19-3)14(20-4)8-12(10)18-2/h6-8H,5H2,1-4H3/b11-6+.
What are the key properties of ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 291.30 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6515913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).