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

C24H18Cl2F2N2O4 — CID 130307143

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

(E)-3-[1-[3-(4,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130307143) has the molecular formula C24H18Cl2F2N2O4 and a molecular weight of 507.32 g/mol. Its IUPAC name is (E)-3-[1-[3-(4,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[3-(4,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• PubChem CID: 130307143
• Molecular Formula: C24H18Cl2F2N2O4
• Molecular Weight: 507.32 g/mol
• Exact Mass: 506.06
• IUPAC Name: (E)-3-[1-[3-(4,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• SMILES: CC(C)(F)c1onc(C2=C(F)C=C(Cl)CC2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21
• InChI: InChI=1S/C24H18Cl2F2N2O4/c1-24(2,28)22-20(21(29-34-22)19-15(26)10-13(25)11-16(19)27)23(33)30-9-8-14-12(6-7-18(31)32)4-3-5-17(14)30/h3-9,11,15H,10H2,1-2H3,(H,31,32)/b7-6+
• InChIKey: ZWOHSKVZMNVLPB-VOTSOKGWSA-N
• XLogP: 6.43
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.32
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-(4,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[3-(4,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (CID 130307143) is (E)-3-[1-[3-(4,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[1-[3-(4,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is CC(C)(F)c1onc(C2=C(F)C=C(Cl)CC2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21.

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

The InChIKey is ZWOHSKVZMNVLPB-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H18Cl2F2N2O4/c1-24(2,28)22-20(21(29-34-22)19-15(26)10-13(25)11-16(19)27)23(33)30-9-8-14-12(6-7-18(31)32)4-3-5-17(14)30/h3-9,11,15H,10H2,1-2H3,(H,31,32)/b7-6+.

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

(E)-3-[1-[3-(4,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid has a molecular weight of 507.32 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[3-(4,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).