ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate

C17H19NO6 — CID 10496860

IUPACethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)COc1ccc(/C=C(/C#N)C(=O)OCC)cc1OC
InChIInChI=1S/C17H19NO6/c1-4-22-16(19)11-24-14-7-6-12(9-15(14)21-3)8-13(10-18)17(20)23-5-2/h6-9H,4-5,11H2,1-3H3/b13-8-
InChIKeyAOMLNCJYRBUEKV-JYRVWZFOSA-N
MW333.34 g/mol
LogP2.11
Rot. Bonds8

About ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate

ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 10496860) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID10496860
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Nameethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)COc1ccc(/C=C(/C#N)C(=O)OCC)cc1OC
InChIInChI=1S/C17H19NO6/c1-4-22-16(19)11-24-14-7-6-12(9-15(14)21-3)8-13(10-18)17(20)23-5-2/h6-9H,4-5,11H2,1-3H3/b13-8-
InChIKeyAOMLNCJYRBUEKV-JYRVWZFOSA-N
XLogP2.11
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
ethyl 2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1110154
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19172348
ethyl 2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1120225
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(2-prop-2-enylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 1407142
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19166374
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
CID 3610975
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate
CID 19179379

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate (CID 10496860) is ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate is CCOC(=O)COc1ccc(/C=C(/C#N)C(=O)OCC)cc1OC.
What is the InChIKey of ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is AOMLNCJYRBUEKV-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H19NO6/c1-4-22-16(19)11-24-14-7-6-12(9-15(14)21-3)8-13(10-18)17(20)23-5-2/h6-9H,4-5,11H2,1-3H3/b13-8-.
What are the key properties of ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 333.34 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 10496860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).