[2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate

C30H21Cl2N3O5 — CID 126148178

About [2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate

[2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126148178) has the molecular formula C30H21Cl2N3O5 and a molecular weight of 574.42 g/mol. Its IUPAC name is [2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126148178
• Molecular Formula: C30H21Cl2N3O5
• Molecular Weight: 574.42 g/mol
• Exact Mass: 573.09
• IUPAC Name: [2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
• SMILES: COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)cc1
• InChI: InChI=1S/C30H21Cl2N3O5/c1-38-21-11-8-19(9-12-21)28-34-25-6-4-3-5-23(25)29(36)35(28)33-17-18-7-14-26(27(15-18)39-2)40-30(37)22-13-10-20(31)16-24(22)32/h3-17H,1-2H3
• InChIKey: JNJFNLLVIRINDT-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.42
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate (CID 126148178) is [2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate is COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)cc1.

What is the InChIKey of [2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate?

The InChIKey is JNJFNLLVIRINDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2N3O5/c1-38-21-11-8-19(9-12-21)28-34-25-6-4-3-5-23(25)29(36)35(28)33-17-18-7-14-26(27(15-18)39-2)40-30(37)22-13-10-20(31)16-24(22)32/h3-17H,1-2H3.

What are the key properties of [2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate?

[2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 574.42 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126148178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).