ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate

C17H21NO4 — CID 6062082

IUPACethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C(/C#N)C(=O)OCC)cc1OCC
InChIInChI=1S/C17H21NO4/c1-4-9-22-15-8-7-13(11-16(15)20-5-2)10-14(12-18)17(19)21-6-3/h7-8,10-11H,4-6,9H2,1-3H3/b14-10-
InChIKeyGSSDLQZAEBEXRU-UVTDQMKNSA-N
MW303.36 g/mol
LogP3.34
Rot. Bonds8

About ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate

ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 6062082) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID6062082
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C(/C#N)C(=O)OCC)cc1OCC
InChIInChI=1S/C17H21NO4/c1-4-9-22-15-8-7-13(11-16(15)20-5-2)10-14(12-18)17(19)21-6-3/h7-8,10-11H,4-6,9H2,1-3H3/b14-10-
InChIKeyGSSDLQZAEBEXRU-UVTDQMKNSA-N
XLogP3.34
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
ethyl (E)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 6532371
(E)-2-cyano-N-cyclopropyl-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 6085512
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-ethoxybenzoate
CID 19176436
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 3297681
(E)-2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6245005
2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 5001447

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (CID 6062082) is ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C(/C#N)C(=O)OCC)cc1OCC.
What is the InChIKey of ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is GSSDLQZAEBEXRU-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-9-22-15-8-7-13(11-16(15)20-5-2)10-14(12-18)17(19)21-6-3/h7-8,10-11H,4-6,9H2,1-3H3/b14-10-.
What are the key properties of ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 303.36 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6062082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).