ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate

C18H21NO5 — CID 3467794

IUPACethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCCC(=O)Oc1ccc(C=C(C#N)C(=O)OCC)cc1OCC
InChIInChI=1S/C18H21NO5/c1-4-7-17(20)24-15-9-8-13(11-16(15)22-5-2)10-14(12-19)18(21)23-6-3/h8-11H,4-7H2,1-3H3
InChIKeyZMZZIIQZLHLKFH-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.26
Rot. Bonds8

About ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate

ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate (PubChem CID 3467794) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
PubChem CID3467794
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCCC(=O)Oc1ccc(C=C(C#N)C(=O)OCC)cc1OCC
InChIInChI=1S/C18H21NO5/c1-4-7-17(20)24-15-9-8-13(11-16(15)22-5-2)10-14(12-19)18(21)23-6-3/h8-11H,4-7H2,1-3H3
InChIKeyZMZZIIQZLHLKFH-UHFFFAOYSA-N
XLogP3.26
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.26
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate
CID 1193417
ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19176471
ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate
CID 19237109
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-ethoxybenzoate
CID 19176436
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,5-dimethoxybenzoate
CID 4578053
ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
CID 1193401
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate
CID 1193381
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 1193371
ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
CID 3610975

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate (CID 3467794) is ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate is CCCC(=O)Oc1ccc(C=C(C#N)C(=O)OCC)cc1OCC.
What is the InChIKey of ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate?
The InChIKey is ZMZZIIQZLHLKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-7-17(20)24-15-9-8-13(11-16(15)22-5-2)10-14(12-19)18(21)23-6-3/h8-11H,4-7H2,1-3H3.
What are the key properties of ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate?
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate has a molecular weight of 331.37 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 ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 3467794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).