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

C30H30ClN3O5 — CID 126288049

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

methyl (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126288049) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is methyl (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126288049
• Molecular Formula: C30H30ClN3O5
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.19
• IUPAC Name: methyl (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O
• InChI: InChI=1S/C30H30ClN3O5/c1-17(2)23-15-24(18(3)13-27(23)37-5)28-33-25-10-8-7-9-22(25)29(35)34(28)32-16-20-14-21(31)11-12-26(20)39-19(4)30(36)38-6/h7-17,19H,1-6H3/t19-/m1/s1
• InChIKey: NIKKGHBTMRPKIK-LJQANCHMSA-N
• XLogP: 5.98
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	5.98
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-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126288049) is methyl (2R)-2-[4-chloro-2-[[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-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for methyl (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is COC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O.

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

The InChIKey is NIKKGHBTMRPKIK-LJQANCHMSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c1-17(2)23-15-24(18(3)13-27(23)37-5)28-33-25-10-8-7-9-22(25)29(35)34(28)32-16-20-14-21(31)11-12-26(20)39-19(4)30(36)38-6/h7-17,19H,1-6H3/t19-/m1/s1.

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

methyl (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 548.04 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126288049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).