2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile

C36H33ClN4O4 — CID 126300765

About 2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile

2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126300765) has the molecular formula C36H33ClN4O4 and a molecular weight of 621.14 g/mol. Its IUPAC name is 2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126300765
• Molecular Formula: C36H33ClN4O4
• Molecular Weight: 621.14 g/mol
• Exact Mass: 620.22
• IUPAC Name: 2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)cc(OC)c2OCc2ccccc2C#N)cc1C(C)C
• InChI: InChI=1S/C36H33ClN4O4/c1-6-44-32-15-23(4)30(18-29(32)22(2)3)35-40-31-14-10-9-13-28(31)36(42)41(35)39-20-26-16-27(37)17-33(43-5)34(26)45-21-25-12-8-7-11-24(25)19-38/h7-18,20,22H,6,21H2,1-5H3
• InChIKey: BDFTZGSJANZKRL-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 98.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.14
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 126300765) is 2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)cc(OC)c2OCc2ccccc2C#N)cc1C(C)C.

What is the InChIKey of 2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile?

The InChIKey is BDFTZGSJANZKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN4O4/c1-6-44-32-15-23(4)30(18-29(32)22(2)3)35-40-31-14-10-9-13-28(31)36(42)41(35)39-20-26-16-27(37)17-33(43-5)34(26)45-21-25-12-8-7-11-24(25)19-38/h7-18,20,22H,6,21H2,1-5H3.

What are the key properties of 2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile?

2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 621.14 g/mol, XLogP of 7.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126300765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).