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

C40H41N3O6 — CID 126297039

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

3-[[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126297039) has the molecular formula C40H41N3O6 and a molecular weight of 659.78 g/mol. Its IUPAC name is 3-[[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
• PubChem CID: 126297039
• Molecular Formula: C40H41N3O6
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.30
• IUPAC Name: 3-[[2-ethoxy-4-[[2-(4-ethoxy-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(OCC)cc3C)nc3ccccc3c2=O)cc(OCC)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C40H41N3O6/c1-7-13-29-20-28(21-36(48-9-3)37(29)49-24-27-14-12-15-30(19-27)40(45)46)23-41-43-38(42-34-17-11-10-16-31(34)39(43)44)33-22-32(25(4)5)35(47-8-2)18-26(33)6/h7,10-12,14-23,25H,1,8-9,13,24H2,2-6H3,(H,45,46)
• InChIKey: NRWMKDATAWEUDF-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	8.18
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-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126297039) is 3-[[2-ethoxy-4-[[2-(4-ethoxy-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-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-ethoxy-4-[[2-(4-ethoxy-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(OCC)cc3C)nc3ccccc3c2=O)cc(OCC)c1OCc1cccc(C(=O)O)c1.

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

The InChIKey is NRWMKDATAWEUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O6/c1-7-13-29-20-28(21-36(48-9-3)37(29)49-24-27-14-12-15-30(19-27)40(45)46)23-41-43-38(42-34-17-11-10-16-31(34)39(43)44)33-22-32(25(4)5)35(47-8-2)18-26(33)6/h7,10-12,14-23,25H,1,8-9,13,24H2,2-6H3,(H,45,46).

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

3-[[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 659.78 g/mol, XLogP of 8.18, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126297039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).