2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide

C35H31Cl2N5O6 — CID 126284016

About 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide

2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126284016) has the molecular formula C35H31Cl2N5O6 and a molecular weight of 688.57 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126284016
• Molecular Formula: C35H31Cl2N5O6
• Molecular Weight: 688.57 g/mol
• Exact Mass: 687.17
• IUPAC Name: 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)cc([N+](=O)[O-])c2OCC(=O)Nc2ccc(Cl)cc2)cc1C(C)C
• InChI: InChI=1S/C35H31Cl2N5O6/c1-5-47-31-14-21(4)28(17-27(31)20(2)3)34-40-29-9-7-6-8-26(29)35(44)41(34)38-18-22-15-24(37)16-30(42(45)46)33(22)48-19-32(43)39-25-12-10-23(36)11-13-25/h6-18,20H,5,19H2,1-4H3,(H,39,43)
• InChIKey: BHYLXGRIRXKWJT-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.57
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide (CID 126284016) is 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)cc([N+](=O)[O-])c2OCC(=O)Nc2ccc(Cl)cc2)cc1C(C)C.

What is the InChIKey of 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is BHYLXGRIRXKWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N5O6/c1-5-47-31-14-21(4)28(17-27(31)20(2)3)34-40-29-9-7-6-8-26(29)35(44)41(34)38-18-22-15-24(37)16-30(42(45)46)33(22)48-19-32(43)39-25-12-10-23(36)11-13-25/h6-18,20H,5,19H2,1-4H3,(H,39,43).

What are the key properties of 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide?

2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 688.57 g/mol, XLogP of 8.01, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126284016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).