2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide

C31H34N4O5 — CID 126301002

About 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide

2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (PubChem CID 126301002) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• PubChem CID: 126301002
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)ccc1OCC(N)=O
• InChI: InChI=1S/C31H34N4O5/c1-6-38-27-14-20(5)24(16-23(27)19(3)4)30-34-25-11-9-8-10-22(25)31(37)35(30)33-17-21-12-13-26(40-18-29(32)36)28(15-21)39-7-2/h8-17,19H,6-7,18H2,1-5H3,(H2,32,36)
• InChIKey: CDSVXPNRTHCZJS-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 118.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The IUPAC name of 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (CID 126301002) is 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)ccc1OCC(N)=O.

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

The InChIKey is CDSVXPNRTHCZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-6-38-27-14-20(5)24(16-23(27)19(3)4)30-34-25-11-9-8-10-22(25)31(37)35(30)33-17-21-12-13-26(40-18-29(32)36)28(15-21)39-7-2/h8-17,19H,6-7,18H2,1-5H3,(H2,32,36).

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

2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide has a molecular weight of 542.64 g/mol, XLogP of 5.04, 11 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-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126301002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).