methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate

C35H39N3O6 — CID 126286093

About methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate

methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate (PubChem CID 126286093) has the molecular formula C35H39N3O6 and a molecular weight of 597.71 g/mol. Its IUPAC name is methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate
• PubChem CID: 126286093
• Molecular Formula: C35H39N3O6
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.28
• IUPAC Name: methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate
• SMILES: C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)OC
• InChI: InChI=1S/C35H39N3O6/c1-9-13-25-17-24(18-31(43-10-2)32(25)44-23(6)35(40)42-8)20-36-38-33(37-29-15-12-11-14-26(29)34(38)39)28-19-27(21(3)4)30(41-7)16-22(28)5/h9,11-12,14-21,23H,1,10,13H2,2-8H3/t23-/m0/s1
• InChIKey: ICKGKYXFSRZDGE-QHCPKHFHSA-N
• XLogP: 6.45
• TPSA: 101.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate (CID 126286093) is methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate is C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate?

The InChIKey is ICKGKYXFSRZDGE-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H39N3O6/c1-9-13-25-17-24(18-31(43-10-2)32(25)44-23(6)35(40)42-8)20-36-38-33(37-29-15-12-11-14-26(29)34(38)39)28-19-27(21(3)4)30(41-7)16-22(28)5/h9,11-12,14-21,23H,1,10,13H2,2-8H3/t23-/m0/s1.

What are the key properties of methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate?

methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate has a molecular weight of 597.71 g/mol, XLogP of 6.45, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate is sourced from PubChem (CID 126286093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).