methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C21H17ClIN3O5 — CID 168564443

About methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564443) has the molecular formula C21H17ClIN3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
• PubChem CID: 168564443
• Molecular Formula: C21H17ClIN3O5
• Molecular Weight: 553.74 g/mol
• Exact Mass: 552.99
• IUPAC Name: methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(Nc2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)C(=O)N(CCO)C1
• InChI: InChI=1S/C21H17ClIN3O5/c1-30-21(29)14-10-26(6-7-27)20(28)18(14)24-12-3-5-17-16(9-12)25-19(31-17)13-8-11(23)2-4-15(13)22/h2-5,8-9,24,27H,6-7,10H2,1H3
• InChIKey: AZZAKEHQMYFHCM-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The IUPAC name of methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564443) is methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)C(=O)N(CCO)C1.

What is the InChIKey of methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The InChIKey is AZZAKEHQMYFHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClIN3O5/c1-30-21(29)14-10-26(6-7-27)20(28)18(14)24-12-3-5-17-16(9-12)25-19(31-17)13-8-11(23)2-4-15(13)22/h2-5,8-9,24,27H,6-7,10H2,1H3.

What are the key properties of methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 553.74 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).