(E)-3-[3-ethyl-1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid

C26H20Cl3FN2O4 — CID 130306991

About (E)-3-[3-ethyl-1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid

(E)-3-[3-ethyl-1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130306991) has the molecular formula C26H20Cl3FN2O4 and a molecular weight of 549.81 g/mol. Its IUPAC name is (E)-3-[3-ethyl-1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-ethyl-1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• PubChem CID: 130306991
• Molecular Formula: C26H20Cl3FN2O4
• Molecular Weight: 549.81 g/mol
• Exact Mass: 548.05
• IUPAC Name: (E)-3-[3-ethyl-1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• SMILES: CCc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12
• InChI: InChI=1S/C26H20Cl3FN2O4/c1-4-13-12-32(18-7-5-6-14(20(13)18)8-9-19(33)34)25(35)22-23(31-36-24(22)26(2,3)30)21-16(28)10-15(27)11-17(21)29/h5-12H,4H2,1-3H3,(H,33,34)/b9-8+
• InChIKey: IQILTNDZZWHOEV-CMDGGOBGSA-N
• XLogP: 7.81
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.81
LogP ≤ 5	7.81
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 (E)-3-[3-ethyl-1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-ethyl-1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (CID 130306991) is (E)-3-[3-ethyl-1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[3-ethyl-1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is CCc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12.

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

The InChIKey is IQILTNDZZWHOEV-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H20Cl3FN2O4/c1-4-13-12-32(18-7-5-6-14(20(13)18)8-9-19(33)34)25(35)22-23(31-36-24(22)26(2,3)30)21-16(28)10-15(27)11-17(21)29/h5-12H,4H2,1-3H3,(H,33,34)/b9-8+.

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

(E)-3-[3-ethyl-1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid has a molecular weight of 549.81 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-ethyl-1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130306991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).