4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid

C35H32N4O7 — CID 126294682

About 4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid

4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid (PubChem CID 126294682) has the molecular formula C35H32N4O7 and a molecular weight of 620.66 g/mol. Its IUPAC name is 4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
• PubChem CID: 126294682
• Molecular Formula: C35H32N4O7
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.23
• IUPAC Name: 4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([N+](=O)[O-])ccc2OCc2ccc(C(=O)O)cc2)cc1C(C)C
• InChI: InChI=1S/C35H32N4O7/c1-5-45-32-16-22(4)29(18-28(32)21(2)3)33-37-30-9-7-6-8-27(30)34(40)38(33)36-19-25-17-26(39(43)44)14-15-31(25)46-20-23-10-12-24(13-11-23)35(41)42/h6-19,21H,5,20H2,1-4H3,(H,41,42)
• InChIKey: HMTBZZGWWOBPSF-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 146.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	6.96
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 4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid (CID 126294682) is 4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([N+](=O)[O-])ccc2OCc2ccc(C(=O)O)cc2)cc1C(C)C.

What is the InChIKey of 4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?

The InChIKey is HMTBZZGWWOBPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O7/c1-5-45-32-16-22(4)29(18-28(32)21(2)3)33-37-30-9-7-6-8-27(30)34(40)38(33)36-19-25-17-26(39(43)44)14-15-31(25)46-20-23-10-12-24(13-11-23)35(41)42/h6-19,21H,5,20H2,1-4H3,(H,41,42).

What are the key properties of 4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?

4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid has a molecular weight of 620.66 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126294682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).