3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid

C38H37N3O6 — CID 126286160

About 3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid

3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126286160) has the molecular formula C38H37N3O6 and a molecular weight of 631.73 g/mol. Its IUPAC name is 3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
• PubChem CID: 126286160
• Molecular Formula: C38H37N3O6
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.27
• IUPAC Name: 3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
• SMILES: C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OC)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C38H37N3O6/c1-7-11-27-18-26(19-34(46-6)35(27)47-22-25-12-10-13-28(17-25)38(43)44)21-39-41-36(40-32-15-9-8-14-29(32)37(41)42)31-20-30(23(2)3)33(45-5)16-24(31)4/h7-10,12-21,23H,1,11,22H2,2-6H3,(H,43,44)
• InChIKey: AIQSOYGVPDJBBT-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126286160) is 3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OC)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The InChIKey is AIQSOYGVPDJBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O6/c1-7-11-27-18-26(19-34(46-6)35(27)47-22-25-12-10-13-28(17-25)38(43)44)21-39-41-36(40-32-15-9-8-14-29(32)37(41)42)31-20-30(23(2)3)33(45-5)16-24(31)4/h7-10,12-21,23H,1,11,22H2,2-6H3,(H,43,44).

What are the key properties of 3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 631.73 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126286160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).