[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

C25H25NO4 — CID 9384897

About [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 9384897) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
• PubChem CID: 9384897
• Molecular Formula: C25H25NO4
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.18
• IUPAC Name: [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
• SMILES: COc1ccc2cc(/C=C/C(=O)O[C@H](C)C(=O)Nc3ccc(C)cc3C)ccc2c1
• InChI: InChI=1S/C25H25NO4/c1-16-5-11-23(17(2)13-16)26-25(28)18(3)30-24(27)12-7-19-6-8-21-15-22(29-4)10-9-20(21)14-19/h5-15,18H,1-4H3,(H,26,28)/b12-7+/t18-/m1/s1
• InChIKey: ATVBYJDFDFSVRC-VWGXWWAPSA-N
• XLogP: 5.05
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(6-methoxynaphthalen-2-yl)prop-2-enoate?

The IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (CID 9384897) is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

What is the SMILES notation for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?

The canonical SMILES for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is COc1ccc2cc(/C=C/C(=O)O[C@H](C)C(=O)Nc3ccc(C)cc3C)ccc2c1.

What is the InChIKey of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?

The InChIKey is ATVBYJDFDFSVRC-VWGXWWAPSA-N. The full InChI is InChI=1S/C25H25NO4/c1-16-5-11-23(17(2)13-16)26-25(28)18(3)30-24(27)12-7-19-6-8-21-15-22(29-4)10-9-20(21)14-19/h5-15,18H,1-4H3,(H,26,28)/b12-7+/t18-/m1/s1.

What are the key properties of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 403.48 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 9384897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).