(E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid

C25H21Cl3N2O4 — CID 130307057

About (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid

(E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid (PubChem CID 130307057) has the molecular formula C25H21Cl3N2O4 and a molecular weight of 519.81 g/mol. Its IUPAC name is (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid
• PubChem CID: 130307057
• Molecular Formula: C25H21Cl3N2O4
• Molecular Weight: 519.81 g/mol
• Exact Mass: 518.06
• IUPAC Name: (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid
• SMILES: CC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)N1CCc2c(/C=C/C(=O)O)cccc21
• InChI: InChI=1S/C25H21Cl3N2O4/c1-25(2,3)23-21(22(29-34-23)20-16(27)11-14(26)12-17(20)28)24(33)30-10-9-15-13(7-8-19(31)32)5-4-6-18(15)30/h4-8,11-12H,9-10H2,1-3H3,(H,31,32)/b8-7+
• InChIKey: DHOYKWMMIZQDPN-BQYQJAHWSA-N
• XLogP: 6.90
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.81
LogP ≤ 5	6.90
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 (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid (CID 130307057) is (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid is CC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)N1CCc2c(/C=C/C(=O)O)cccc21.

What is the InChIKey of (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid?

The InChIKey is DHOYKWMMIZQDPN-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H21Cl3N2O4/c1-25(2,3)23-21(22(29-34-23)20-16(27)11-14(26)12-17(20)28)24(33)30-10-9-15-13(7-8-19(31)32)5-4-6-18(15)30/h4-8,11-12H,9-10H2,1-3H3,(H,31,32)/b8-7+.

What are the key properties of (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid?

(E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid has a molecular weight of 519.81 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-2,3-dihydroindol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).