methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

C30H28N4O6 — CID 126303242

About methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126303242) has the molecular formula C30H28N4O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126303242
• Molecular Formula: C30H28N4O6
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.20
• IUPAC Name: methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O
• InChI: InChI=1S/C30H28N4O6/c1-18(30(36)38-5)39-26-15-20(33(2)3)14-13-19(26)17-31-34-28(32-23-10-7-6-9-21(23)29(34)35)27-16-22-24(37-4)11-8-12-25(22)40-27/h6-18H,1-5H3/t18-/m0/s1
• InChIKey: JSIAJFWXHXKMEX-SFHVURJKSA-N
• XLogP: 4.71
• TPSA: 108.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126303242) is methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O.

What is the InChIKey of methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The InChIKey is JSIAJFWXHXKMEX-SFHVURJKSA-N. The full InChI is InChI=1S/C30H28N4O6/c1-18(30(36)38-5)39-26-15-20(33(2)3)14-13-19(26)17-31-34-28(32-23-10-7-6-9-21(23)29(34)35)27-16-22-24(37-4)11-8-12-25(22)40-27/h6-18H,1-5H3/t18-/m0/s1.

What are the key properties of methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 540.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126303242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).