methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate

C17H14N2O4 — CID 782487

IUPACmethyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCNC(=O)C(C#N)=Cc1ccc(-c2ccc(C(=O)OC)cc2)o1
InChIInChI=1S/C17H14N2O4/c1-19-16(20)13(10-18)9-14-7-8-15(23-14)11-3-5-12(6-4-11)17(21)22-2/h3-9H,1-2H3,(H,19,20)
InChIKeyDNBZDXQDVXAWNT-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.39
Rot. Bonds4

About methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate

methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 782487) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID782487
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCNC(=O)C(C#N)=Cc1ccc(-c2ccc(C(=O)OC)cc2)o1
InChIInChI=1S/C17H14N2O4/c1-19-16(20)13(10-18)9-14-7-8-15(23-14)11-3-5-12(6-4-11)17(21)22-2/h3-9H,1-2H3,(H,19,20)
InChIKeyDNBZDXQDVXAWNT-UHFFFAOYSA-N
XLogP2.39
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 171331777
(Z)-2-cyano-3-[5-(3-fluorophenyl)furan-2-yl]-N-methylprop-2-enamide
CID 126025634
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3134799
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
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
methyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 170918788
ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384605
4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 93071049

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 782487) is methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is CNC(=O)C(C#N)=Cc1ccc(-c2ccc(C(=O)OC)cc2)o1.
What is the InChIKey of methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is DNBZDXQDVXAWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-19-16(20)13(10-18)9-14-7-8-15(23-14)11-3-5-12(6-4-11)17(21)22-2/h3-9H,1-2H3,(H,19,20).
What are the key properties of methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 310.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 782487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).