methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

C30H29Cl2N3O5 — CID 126290462

About methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126290462) has the molecular formula C30H29Cl2N3O5 and a molecular weight of 582.48 g/mol. Its IUPAC name is methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126290462
• Molecular Formula: C30H29Cl2N3O5
• Molecular Weight: 582.48 g/mol
• Exact Mass: 581.15
• IUPAC Name: methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1Cl
• InChI: InChI=1S/C30H29Cl2N3O5/c1-16(2)21-14-22(17(3)11-26(21)38-5)28-34-25-10-8-7-9-20(25)29(36)35(28)33-15-19-12-23(31)27(24(32)13-19)40-18(4)30(37)39-6/h7-16,18H,1-6H3/t18-/m1/s1
• InChIKey: TYRUFYAEPSOBFJ-GOSISDBHSA-N
• XLogP: 6.63
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	6.63
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-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126290462) is methyl (2R)-2-[2,6-dichloro-4-[[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-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1Cl.

What is the InChIKey of methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The InChIKey is TYRUFYAEPSOBFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C30H29Cl2N3O5/c1-16(2)21-14-22(17(3)11-26(21)38-5)28-34-25-10-8-7-9-20(25)29(36)35(28)33-15-19-12-23(31)27(24(32)13-19)40-18(4)30(37)39-6/h7-16,18H,1-6H3/t18-/m1/s1.

What are the key properties of methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 582.48 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126290462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).