[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C27H23N3O5 — CID 46822423

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1c(C)oc(-n2cccc2)c1C#N)c1ccccc1
InChIInChI=1S/C27H23N3O5/c1-17-11-12-22(33-3)21(15-17)29-25(31)24(19-9-5-4-6-10-19)35-27(32)23-18(2)34-26(20(23)16-28)30-13-7-8-14-30/h4-15,24H,1-3H3,(H,29,31)
InChIKeyOAUKDNJPHLNJHH-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.10
Rot. Bonds7

About [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 46822423) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID46822423
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1c(C)oc(-n2cccc2)c1C#N)c1ccccc1
InChIInChI=1S/C27H23N3O5/c1-17-11-12-22(33-3)21(15-17)29-25(31)24(19-9-5-4-6-10-19)35-27(32)23-18(2)34-26(20(23)16-28)30-13-7-8-14-30/h4-15,24H,1-3H3,(H,29,31)
InChIKeyOAUKDNJPHLNJHH-UHFFFAOYSA-N
XLogP5.10
TPSA106.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

Analyze [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate 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-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 9064328
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-4-methylbenzoate
CID 42966348
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methylbenzoyl)benzoate
CID 3518860
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,4-difluorobenzoate
CID 4853977
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791749
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-aminopyrazine-2-carboxylate
CID 46675416
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 55393089
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate
CID 2665441
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate
CID 7667717
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 3600454

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 46822423) is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is COc1ccc(C)cc1NC(=O)C(OC(=O)c1c(C)oc(-n2cccc2)c1C#N)c1ccccc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is OAUKDNJPHLNJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-17-11-12-22(33-3)21(15-17)29-25(31)24(19-9-5-4-6-10-19)35-27(32)23-18(2)34-26(20(23)16-28)30-13-7-8-14-30/h4-15,24H,1-3H3,(H,29,31).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 46822423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).