ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

C32H34ClN3O6 — CID 126311389

About ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126311389) has the molecular formula C32H34ClN3O6 and a molecular weight of 592.09 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126311389
• Molecular Formula: C32H34ClN3O6
• Molecular Weight: 592.09 g/mol
• Exact Mass: 591.21
• IUPAC Name: ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OCC
• InChI: InChI=1S/C32H34ClN3O6/c1-7-40-28-15-21(14-25(33)30(28)42-18-29(37)41-8-2)17-34-36-31(35-26-12-10-9-11-22(26)32(36)38)24-16-23(19(3)4)27(39-6)13-20(24)5/h9-17,19H,7-8,18H2,1-6H3
• InChIKey: MMWDZLHJWNNVDQ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 101.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.09
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126311389) is ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OCC.

What is the InChIKey of ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The InChIKey is MMWDZLHJWNNVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O6/c1-7-40-28-15-21(14-25(33)30(28)42-18-29(37)41-8-2)17-34-36-31(35-26-12-10-9-11-22(26)32(36)38)24-16-23(19(3)4)27(39-6)13-20(24)5/h9-17,19H,7-8,18H2,1-6H3.

What are the key properties of ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 592.09 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126311389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).