[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C24H29NO4 — CID 7850747

About [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 7850747) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
• PubChem CID: 7850747
• Molecular Formula: C24H29NO4
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.21
• IUPAC Name: [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
• SMILES: CCOc1ccccc1/C=C/C(=O)O[C@H](C)C(=O)Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C24H29NO4/c1-6-28-21-13-8-7-11-19(21)14-15-22(26)29-18(5)24(27)25-23-17(4)10-9-12-20(23)16(2)3/h7-16,18H,6H2,1-5H3,(H,25,27)/b15-14+/t18-/m1/s1
• InChIKey: XBGSHHIYXDKQCD-LGHUBQEGSA-N
• XLogP: 5.10
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	5.10
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-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 7850747) is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)O[C@H](C)C(=O)Nc1c(C)cccc1C(C)C.

What is the InChIKey of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?

The InChIKey is XBGSHHIYXDKQCD-LGHUBQEGSA-N. The full InChI is InChI=1S/C24H29NO4/c1-6-28-21-13-8-7-11-19(21)14-15-22(26)29-18(5)24(27)25-23-17(4)10-9-12-20(23)16(2)3/h7-16,18H,6H2,1-5H3,(H,25,27)/b15-14+/t18-/m1/s1.

What are the key properties of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 395.50 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7850747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).