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

C33H36N4O5 — CID 126285761

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

2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide (PubChem CID 126285761) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide
• PubChem CID: 126285761
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide
• SMILES: C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OCC)c1OCC(N)=O
• InChI: InChI=1S/C33H36N4O5/c1-7-11-23-15-22(16-29(41-8-2)31(23)42-19-30(34)38)18-35-37-32(36-27-13-10-9-12-24(27)33(37)39)26-17-25(20(3)4)28(40-6)14-21(26)5/h7,9-10,12-18,20H,1,8,11,19H2,2-6H3,(H2,34,38)
• InChIKey: HMPVQSJFRVFOQZ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 118.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	5.38
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 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide?

The IUPAC name of 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide (CID 126285761) is 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide is C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OCC)c1OCC(N)=O.

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

The InChIKey is HMPVQSJFRVFOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-7-11-23-15-22(16-29(41-8-2)31(23)42-19-30(34)38)18-35-37-32(36-27-13-10-9-12-24(27)33(37)39)26-17-25(20(3)4)28(40-6)14-21(26)5/h7,9-10,12-18,20H,1,8,11,19H2,2-6H3,(H2,34,38).

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

2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide has a molecular weight of 568.67 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide is sourced from PubChem (CID 126285761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).