ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate

C18H16N2O4 — CID 705015

IUPACethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1ccc(C)o1
InChIInChI=1S/C18H16N2O4/c1-3-23-18(22)15-6-4-5-7-16(15)20-17(21)13(11-19)10-14-9-8-12(2)24-14/h4-10H,3H2,1-2H3,(H,20,21)/b13-10+
InChIKeyIREFOARRFXSVHA-JLHYYAGUSA-N
MW324.34 g/mol
LogP3.31
Rot. Bonds5

About ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate

ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 705015) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID705015
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Nameethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1ccc(C)o1
InChIInChI=1S/C18H16N2O4/c1-3-23-18(22)15-6-4-5-7-16(15)20-17(21)13(11-19)10-14-9-8-12(2)24-14/h4-10H,3H2,1-2H3,(H,20,21)/b13-10+
InChIKeyIREFOARRFXSVHA-JLHYYAGUSA-N
XLogP3.31
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.31
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'}

Analyze ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-N-(2-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4107156
ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate
CID 73260157
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3745036
ethyl 2-[[(Z)-2-cyano-3-morpholin-4-ylprop-2-enoyl]amino]benzoate
CID 108826936
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826867
ethyl 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]benzoate
CID 108827190
ethyl 2-[[(Z)-2-cyano-3-[4-(dimethylamino)anilino]prop-2-enoyl]amino]benzoate
CID 108827075
ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827083
ethyl 2-[[(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2130624
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17373303
butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
CID 3599757

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate (CID 705015) is ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1ccc(C)o1.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is IREFOARRFXSVHA-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-3-23-18(22)15-6-4-5-7-16(15)20-17(21)13(11-19)10-14-9-8-12(2)24-14/h4-10H,3H2,1-2H3,(H,20,21)/b13-10+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate?
ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 324.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 705015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).