butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate

C21H21NO5 — CID 6370746

IUPACbutyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)OCC)o2)cc1
InChIInChI=1S/C21H21NO5/c1-3-5-12-26-20(23)16-8-6-15(7-9-16)19-11-10-18(27-19)13-17(14-22)21(24)25-4-2/h6-11,13H,3-5,12H2,1-2H3/b17-13-
InChIKeyIKNWGGMEEKSGHG-LGMDPLHJSA-N
MW367.40 g/mol
LogP4.37
Rot. Bonds8

About butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate

butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 6370746) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID6370746
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namebutyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)OCC)o2)cc1
InChIInChI=1S/C21H21NO5/c1-3-5-12-26-20(23)16-8-6-15(7-9-16)19-11-10-18(27-19)13-17(14-22)21(24)25-4-2/h6-11,13H,3-5,12H2,1-2H3/b17-13-
InChIKeyIKNWGGMEEKSGHG-LGMDPLHJSA-N
XLogP4.37
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6238287
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5292135
ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6999719
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126069717
heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5221844
ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384605
ethyl 4-[5-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate
CID 27128623
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 765167

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 6370746) is butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)OCC)o2)cc1.
What is the InChIKey of butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is IKNWGGMEEKSGHG-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-5-12-26-20(23)16-8-6-15(7-9-16)19-11-10-18(27-19)13-17(14-22)21(24)25-4-2/h6-11,13H,3-5,12H2,1-2H3/b17-13-.
What are the key properties of butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 367.40 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 6370746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).