2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol

C21H13Cl2N3O5 — CID 4174441

About 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol

2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol (PubChem CID 4174441) has the molecular formula C21H13Cl2N3O5 and a molecular weight of 458.26 g/mol. Its IUPAC name is 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
• PubChem CID: 4174441
• Molecular Formula: C21H13Cl2N3O5
• Molecular Weight: 458.26 g/mol
• Exact Mass: 457.02
• IUPAC Name: 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
• SMILES: COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1O
• InChI: InChI=1S/C21H13Cl2N3O5/c1-30-19-9-14(26(28)29)6-12(20(19)27)10-24-13-3-5-18-17(8-13)25-21(31-18)11-2-4-15(22)16(23)7-11/h2-10,27H,1H3/b24-10+
• InChIKey: OOBKKJWWJKKTKH-YSURURNPSA-N
• XLogP: 6.17
• TPSA: 110.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.26
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol?

The IUPAC name of 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol (CID 4174441) is 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol.

What is the SMILES notation for 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol?

The canonical SMILES for 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol is COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1O.

What is the InChIKey of 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol?

The InChIKey is OOBKKJWWJKKTKH-YSURURNPSA-N. The full InChI is InChI=1S/C21H13Cl2N3O5/c1-30-19-9-14(26(28)29)6-12(20(19)27)10-24-13-3-5-18-17(8-13)25-21(31-18)11-2-4-15(22)16(23)7-11/h2-10,27H,1H3/b24-10+.

What are the key properties of 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol?

2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol has a molecular weight of 458.26 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol is sourced from PubChem (CID 4174441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).