2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide

C33H24ClN5O7 — CID 126295312

About 2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide

2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126295312) has the molecular formula C33H24ClN5O7 and a molecular weight of 638.04 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126295312
• Molecular Formula: C33H24ClN5O7
• Molecular Weight: 638.04 g/mol
• Exact Mass: 637.14
• IUPAC Name: 2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3OCC(=O)Nc3ccccc3C)cc12
• InChI: InChI=1S/C33H24ClN5O7/c1-19-8-3-5-10-24(19)36-30(40)18-45-31-20(14-21(34)15-26(31)39(42)43)17-35-38-32(37-25-11-6-4-9-22(25)33(38)41)29-16-23-27(44-2)12-7-13-28(23)46-29/h3-17H,18H2,1-2H3,(H,36,40)
• InChIKey: FDHPHCOMCOFGSJ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 151.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.04
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide (CID 126295312) is 2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3OCC(=O)Nc3ccccc3C)cc12.

What is the InChIKey of 2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is FDHPHCOMCOFGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClN5O7/c1-19-8-3-5-10-24(19)36-30(40)18-45-31-20(14-21(34)15-26(31)39(42)43)17-35-38-32(37-25-11-6-4-9-22(25)33(38)41)29-16-23-27(44-2)12-7-13-28(23)46-29/h3-17H,18H2,1-2H3,(H,36,40).

What are the key properties of 2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 638.04 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126295312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).