2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile

C35H31BrN4O3 — CID 126310504

About 2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile

2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile (PubChem CID 126310504) has the molecular formula C35H31BrN4O3 and a molecular weight of 635.56 g/mol. Its IUPAC name is 2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126310504
• Molecular Formula: C35H31BrN4O3
• Molecular Weight: 635.56 g/mol
• Exact Mass: 634.16
• IUPAC Name: 2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OCc2ccccc2C#N)cc1C(C)C
• InChI: InChI=1S/C35H31BrN4O3/c1-5-42-33-16-23(4)30(18-29(33)22(2)3)34-39-31-13-9-8-12-28(31)35(41)40(34)38-20-26-17-27(36)14-15-32(26)43-21-25-11-7-6-10-24(25)19-37/h6-18,20,22H,5,21H2,1-4H3
• InChIKey: KZXRXKROTQGRSU-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 89.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.56
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
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 2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile (CID 126310504) is 2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OCc2ccccc2C#N)cc1C(C)C.

What is the InChIKey of 2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?

The InChIKey is KZXRXKROTQGRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BrN4O3/c1-5-42-33-16-23(4)30(18-29(33)22(2)3)34-39-31-13-9-8-12-28(31)35(41)40(34)38-20-26-17-27(36)14-15-32(26)43-21-25-11-7-6-10-24(25)19-37/h6-18,20,22H,5,21H2,1-4H3.

What are the key properties of 2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?

2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile has a molecular weight of 635.56 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126310504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).