[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C25H28N2O4 — CID 8953651

About [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 8953651) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
• PubChem CID: 8953651
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
• SMILES: Cc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2cc(C)n(Cc3ccco3)c2C)c(C)c1
• InChI: InChI=1S/C25H28N2O4/c1-16-8-10-23(17(2)13-16)26-25(29)20(5)31-24(28)11-9-21-14-18(3)27(19(21)4)15-22-7-6-12-30-22/h6-14,20H,15H2,1-5H3,(H,26,29)/b11-9+/t20-/m1/s1
• InChIKey: LCODYKXRTXEICJ-WAEYIKQSSA-N
• XLogP: 4.95
• TPSA: 73.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

The IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 8953651) is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

What is the SMILES notation for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

The canonical SMILES for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2cc(C)n(Cc3ccco3)c2C)c(C)c1.

What is the InChIKey of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

The InChIKey is LCODYKXRTXEICJ-WAEYIKQSSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16-8-10-23(17(2)13-16)26-25(29)20(5)31-24(28)11-9-21-14-18(3)27(19(21)4)15-22-7-6-12-30-22/h6-14,20H,15H2,1-5H3,(H,26,29)/b11-9+/t20-/m1/s1.

What are the key properties of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 420.51 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 8953651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).