[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C24H23N3O9 — CID 41388905

IUPAC[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCCOc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OCC
InChIInChI=1S/C24H23N3O9/c1-3-33-19-10-7-16(13-21(19)34-4-2)25-24(30)26-22(28)14-35-23(29)20-12-11-18(36-20)15-5-8-17(9-6-15)27(31)32/h5-13H,3-4,14H2,1-2H3,(H2,25,26,28,30)
InChIKeyNIXGHTBHQZLKNB-UHFFFAOYSA-N
MW497.46 g/mol
LogP4.16
Rot. Bonds10

About [2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 41388905) has the molecular formula C24H23N3O9 and a molecular weight of 497.46 g/mol. Its IUPAC name is [2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID41388905
Molecular FormulaC24H23N3O9
Molecular Weight497.46 g/mol
Exact Mass497.14
IUPAC Name[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCCOc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OCC
InChIInChI=1S/C24H23N3O9/c1-3-33-19-10-7-16(13-21(19)34-4-2)25-24(30)26-22(28)14-35-23(29)20-12-11-18(36-20)15-5-8-17(9-6-15)27(31)32/h5-13H,3-4,14H2,1-2H3,(H2,25,26,28,30)
InChIKeyNIXGHTBHQZLKNB-UHFFFAOYSA-N
XLogP4.16
TPSA159.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-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-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355805
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] furan-2-carboxylate
CID 7813816
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 2501665
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691513
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 22830997
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355720
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752196
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556829

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 41388905) is [2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is CCOc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OCC.
What is the InChIKey of [2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is NIXGHTBHQZLKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O9/c1-3-33-19-10-7-16(13-21(19)34-4-2)25-24(30)26-22(28)14-35-23(29)20-12-11-18(36-20)15-5-8-17(9-6-15)27(31)32/h5-13H,3-4,14H2,1-2H3,(H2,25,26,28,30).
What are the key properties of [2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 497.46 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 41388905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).