3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid

C27H23BrN4O6 — CID 126317672

About 3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid

3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid (PubChem CID 126317672) has the molecular formula C27H23BrN4O6 and a molecular weight of 579.41 g/mol. Its IUPAC name is 3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
• PubChem CID: 126317672
• Molecular Formula: C27H23BrN4O6
• Molecular Weight: 579.41 g/mol
• Exact Mass: 578.08
• IUPAC Name: 3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H23BrN4O6/c1-3-16(2)25-30-23-9-7-20(28)13-22(23)26(33)31(25)29-14-19-12-21(32(36)37)8-10-24(19)38-15-17-5-4-6-18(11-17)27(34)35/h4-14,16H,3,15H2,1-2H3,(H,34,35)/t16-/m1/s1
• InChIKey: GSRULUTYLRNCAT-MRXNPFEDSA-N
• XLogP: 5.74
• TPSA: 136.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.41
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid (CID 126317672) is 3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?

The InChIKey is GSRULUTYLRNCAT-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H23BrN4O6/c1-3-16(2)25-30-23-9-7-20(28)13-22(23)26(33)31(25)29-14-19-12-21(32(36)37)8-10-24(19)38-15-17-5-4-6-18(11-17)27(34)35/h4-14,16H,3,15H2,1-2H3,(H,34,35)/t16-/m1/s1.

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

3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid has a molecular weight of 579.41 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126317672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).