3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid

C34H29BrN4O7 — CID 126304874

About 3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid

3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 126304874) has the molecular formula C34H29BrN4O7 and a molecular weight of 685.53 g/mol. Its IUPAC name is 3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
• PubChem CID: 126304874
• Molecular Formula: C34H29BrN4O7
• Molecular Weight: 685.53 g/mol
• Exact Mass: 684.12
• IUPAC Name: 3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc([N+](=O)[O-])c2OCc2cccc(C(=O)O)c2)cc1C(C)C
• InChI: InChI=1S/C34H29BrN4O7/c1-19(2)26-16-27(20(3)12-30(26)45-4)32-37-28-11-6-5-10-25(28)33(40)38(32)36-17-23-14-24(35)15-29(39(43)44)31(23)46-18-21-8-7-9-22(13-21)34(41)42/h5-17,19H,18H2,1-4H3,(H,41,42)
• InChIKey: OAKMPJJDOQSSRJ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 146.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.53
LogP ≤ 5	7.33
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 3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid (CID 126304874) is 3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc([N+](=O)[O-])c2OCc2cccc(C(=O)O)c2)cc1C(C)C.

What is the InChIKey of 3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?

The InChIKey is OAKMPJJDOQSSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrN4O7/c1-19(2)26-16-27(20(3)12-30(26)45-4)32-37-28-11-6-5-10-25(28)33(40)38(32)36-17-23-14-24(35)15-29(39(43)44)31(23)46-18-21-8-7-9-22(13-21)34(41)42/h5-17,19H,18H2,1-4H3,(H,41,42).

What are the key properties of 3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?

3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 685.53 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126304874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).