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

C22H18N2O5 — CID 6384498

IUPACethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)NCc3ccco3)o2)cc1
InChIInChI=1S/C22H18N2O5/c1-2-27-22(26)16-7-5-15(6-8-16)20-10-9-18(29-20)12-17(13-23)21(25)24-14-19-4-3-11-28-19/h3-12H,2,14H2,1H3,(H,24,25)/b17-12-
InChIKeyHCYLRULMGYMICH-ATVHPVEESA-N
MW390.40 g/mol
LogP3.94
Rot. Bonds7

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

ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 6384498) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID6384498
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Nameethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)NCc3ccco3)o2)cc1
InChIInChI=1S/C22H18N2O5/c1-2-27-22(26)16-7-5-15(6-8-16)20-10-9-18(29-20)12-17(13-23)21(25)24-14-19-4-3-11-28-19/h3-12H,2,14H2,1H3,(H,24,25)/b17-12-
InChIKeyHCYLRULMGYMICH-ATVHPVEESA-N
XLogP3.94
TPSA105.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
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'}

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

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Launch Full Analysis

Related Compounds

ethyl 4-[5-[(Z)-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9352907
ethyl 4-[5-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
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CID 3134799
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
(Z)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 6369988
ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3745036
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269164
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195054
ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
CID 126365236

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 6384498) is ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)NCc3ccco3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is HCYLRULMGYMICH-ATVHPVEESA-N. The full InChI is InChI=1S/C22H18N2O5/c1-2-27-22(26)16-7-5-15(6-8-16)20-10-9-18(29-20)12-17(13-23)21(25)24-14-19-4-3-11-28-19/h3-12H,2,14H2,1H3,(H,24,25)/b17-12-.
What are the key properties of ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 390.40 g/mol, XLogP of 3.94, 7 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-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 6384498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).