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

C22H24N2O5 — CID 6384605

IUPACethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOCCCNC(=O)/C(C#N)=C\c1ccc(-c2ccc(C(=O)OCC)cc2)o1
InChIInChI=1S/C22H24N2O5/c1-3-27-13-5-12-24-21(25)18(15-23)14-19-10-11-20(29-19)16-6-8-17(9-7-16)22(26)28-4-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,24,25)/b18-14-
InChIKeyWATSJSJLGDPSHE-JXAWBTAJSA-N
MW396.44 g/mol
LogP3.57
Rot. Bonds10

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

ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 6384605) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID6384605
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOCCCNC(=O)/C(C#N)=C\c1ccc(-c2ccc(C(=O)OCC)cc2)o1
InChIInChI=1S/C22H24N2O5/c1-3-27-13-5-12-24-21(25)18(15-23)14-19-10-11-20(29-19)16-6-8-17(9-7-16)22(26)28-4-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,24,25)/b18-14-
InChIKeyWATSJSJLGDPSHE-JXAWBTAJSA-N
XLogP3.57
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
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'}

Analyze ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

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ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
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butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
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ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 6384605) is ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOCCCNC(=O)/C(C#N)=C\c1ccc(-c2ccc(C(=O)OCC)cc2)o1.
What is the InChIKey of ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is WATSJSJLGDPSHE-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-27-13-5-12-24-21(25)18(15-23)14-19-10-11-20(29-19)16-6-8-17(9-7-16)22(26)28-4-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,24,25)/b18-14-.
What are the key properties of ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 396.44 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 6384605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).