[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

C19H20N2O5 — CID 6158280

IUPAC[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)c1oc2ccccc2c1COC(C)C
InChIInChI=1S/C19H20N2O5/c1-11(2)24-9-15-13-6-4-5-7-17(13)26-18(15)19(23)25-10-16(22)14(8-20)12(3)21/h4-7,11H,9-10,21H2,1-3H3/b14-12-
InChIKeyIBRYDUVGGSGQAM-OWBHPGMISA-N
MW356.38 g/mol
LogP2.84
Rot. Bonds7

About [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 6158280) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
PubChem CID6158280
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)c1oc2ccccc2c1COC(C)C
InChIInChI=1S/C19H20N2O5/c1-11(2)24-9-15-13-6-4-5-7-17(13)26-18(15)19(23)25-10-16(22)14(8-20)12(3)21/h4-7,11H,9-10,21H2,1-3H3/b14-12-
InChIKeyIBRYDUVGGSGQAM-OWBHPGMISA-N
XLogP2.84
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 7809400
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate
CID 98591714
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312311
(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312482
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312518
dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 2570698
[2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7552891
[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960844
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
N-(3-hydroxybutyl)-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 111433556
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 24518914
cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2644868

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (CID 6158280) is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is C/C(N)=C(\C#N)C(=O)COC(=O)c1oc2ccccc2c1COC(C)C.
What is the InChIKey of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is IBRYDUVGGSGQAM-OWBHPGMISA-N. The full InChI is InChI=1S/C19H20N2O5/c1-11(2)24-9-15-13-6-4-5-7-17(13)26-18(15)19(23)25-10-16(22)14(8-20)12(3)21/h4-7,11H,9-10,21H2,1-3H3/b14-12-.
What are the key properties of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 6158280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).