methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

C30H31N3O5 — CID 126314473

About methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126314473) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126314473
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C30H31N3O5/c1-18(2)24-16-25(19(3)14-27(24)36-5)28-32-26-13-8-7-12-23(26)29(34)33(28)31-17-21-10-9-11-22(15-21)38-20(4)30(35)37-6/h7-18,20H,1-6H3/t20-/m1/s1
• InChIKey: XAIOVZHWFNEDBF-HXUWFJFHSA-N
• XLogP: 5.33
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
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 methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126314473) is methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

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

The canonical SMILES for methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c1.

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

The InChIKey is XAIOVZHWFNEDBF-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-18(2)24-16-25(19(3)14-27(24)36-5)28-32-26-13-8-7-12-23(26)29(34)33(28)31-17-21-10-9-11-22(15-21)38-20(4)30(35)37-6/h7-18,20H,1-6H3/t20-/m1/s1.

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

methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 513.59 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126314473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).