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

C29H27BrClN3O5 — CID 126309903

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

3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126309903) has the molecular formula C29H27BrClN3O5 and a molecular weight of 612.91 g/mol. Its IUPAC name is 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126309903
• Molecular Formula: C29H27BrClN3O5
• Molecular Weight: 612.91 g/mol
• Exact Mass: 611.08
• IUPAC Name: 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C29H27BrClN3O5/c1-4-17(3)27-33-24-10-9-21(30)14-22(24)28(35)34(27)32-15-19-12-23(31)26(25(13-19)38-5-2)39-16-18-7-6-8-20(11-18)29(36)37/h6-15,17H,4-5,16H2,1-3H3,(H,36,37)/t17-/m1/s1
• InChIKey: OHPADGFFKIHKDK-QGZVFWFLSA-N
• XLogP: 6.88
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.91
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid (CID 126309903) is 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1.

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

The InChIKey is OHPADGFFKIHKDK-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27BrClN3O5/c1-4-17(3)27-33-24-10-9-21(30)14-22(24)28(35)34(27)32-15-19-12-23(31)26(25(13-19)38-5-2)39-16-18-7-6-8-20(11-18)29(36)37/h6-15,17H,4-5,16H2,1-3H3,(H,36,37)/t17-/m1/s1.

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

3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 612.91 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126309903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).