[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate

C21H25NO5 — CID 1193371

IUPAC[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)C2CCCCC2)c(OCC)c1
InChIInChI=1S/C21H25NO5/c1-3-25-19-13-15(12-17(14-22)20(23)26-4-2)10-11-18(19)27-21(24)16-8-6-5-7-9-16/h10-13,16H,3-9H2,1-2H3/b17-12+
InChIKeyFWKJZABOXDLZFX-SFQUDFHCSA-N
MW371.43 g/mol
LogP4.04
Rot. Bonds7

About [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate (PubChem CID 1193371) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate
PubChem CID1193371
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)C2CCCCC2)c(OCC)c1
InChIInChI=1S/C21H25NO5/c1-3-25-19-13-15(12-17(14-22)20(23)26-4-2)10-11-18(19)27-21(24)16-8-6-5-7-9-16/h10-13,16H,3-9H2,1-2H3/b17-12+
InChIKeyFWKJZABOXDLZFX-SFQUDFHCSA-N
XLogP4.04
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.04
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

[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 733849
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
[4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 2956786
[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] 2,4-dichlorobenzoate
CID 1193379
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 168590619

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate (CID 1193371) is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)C2CCCCC2)c(OCC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate?
The InChIKey is FWKJZABOXDLZFX-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-25-19-13-15(12-17(14-22)20(23)26-4-2)10-11-18(19)27-21(24)16-8-6-5-7-9-16/h10-13,16H,3-9H2,1-2H3/b17-12+.
What are the key properties of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate?
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate has a molecular weight of 371.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate is sourced from PubChem (CID 1193371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).