methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate

C21H16Cl2N2O5 — CID 108768569

About methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate

methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate (PubChem CID 108768569) has the molecular formula C21H16Cl2N2O5 and a molecular weight of 447.27 g/mol. Its IUPAC name is methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
• PubChem CID: 108768569
• Molecular Formula: C21H16Cl2N2O5
• Molecular Weight: 447.27 g/mol
• Exact Mass: 446.04
• IUPAC Name: methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
• SMILES: COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)/C=C/c1ccc(OC)cc1
• InChI: InChI=1S/C21H16Cl2N2O5/c1-28-13-9-6-12(7-10-13)8-11-16(26)24-20-18(21(27)29-2)19(25-30-20)17-14(22)4-3-5-15(17)23/h3-11H,1-2H3,(H,24,26)/b11-8+
• InChIKey: UYRQGZJNZRUNME-DHZHZOJOSA-N
• XLogP: 5.10
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.27
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate?

The IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate (CID 108768569) is methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate.

What is the SMILES notation for methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate?

The canonical SMILES for methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)/C=C/c1ccc(OC)cc1.

What is the InChIKey of methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate?

The InChIKey is UYRQGZJNZRUNME-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H16Cl2N2O5/c1-28-13-9-6-12(7-10-13)8-11-16(26)24-20-18(21(27)29-2)19(25-30-20)17-14(22)4-3-5-15(17)23/h3-11H,1-2H3,(H,24,26)/b11-8+.

What are the key properties of methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate?

methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate has a molecular weight of 447.27 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108768569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).