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

C36H34ClN5O7 — CID 126303755

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

N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide (PubChem CID 126303755) has the molecular formula C36H34ClN5O7 and a molecular weight of 684.15 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide
• PubChem CID: 126303755
• Molecular Formula: C36H34ClN5O7
• Molecular Weight: 684.15 g/mol
• Exact Mass: 683.21
• IUPAC Name: N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C36H34ClN5O7/c1-6-48-32-17-23(16-30(42(45)46)34(32)49-20-33(43)39-25-13-11-24(37)12-14-25)19-38-41-35(40-29-10-8-7-9-26(29)36(41)44)28-18-27(21(2)3)31(47-5)15-22(28)4/h7-19,21H,6,20H2,1-5H3,(H,39,43)
• InChIKey: LSAJJZUXWPEHGV-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 147.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.15
LogP ≤ 5	7.36
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 N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide (CID 126303755) is N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is LSAJJZUXWPEHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN5O7/c1-6-48-32-17-23(16-30(42(45)46)34(32)49-20-33(43)39-25-13-11-24(37)12-14-25)19-38-41-35(40-29-10-8-7-9-26(29)36(41)44)28-18-27(21(2)3)31(47-5)15-22(28)4/h7-19,21H,6,20H2,1-5H3,(H,39,43).

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

N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide has a molecular weight of 684.15 g/mol, XLogP of 7.36, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide is sourced from PubChem (CID 126303755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).