ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate

C30H29N3O5 — CID 126405194

About ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate

ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate (PubChem CID 126405194) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate
• PubChem CID: 126405194
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate
• SMILES: C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)OCC
• InChI: InChI=1S/C30H29N3O5/c1-5-12-23-17-21(18-26(36-4)27(23)38-20(3)30(35)37-6-2)19-31-33-28(22-13-8-7-9-14-22)32-25-16-11-10-15-24(25)29(33)34/h5,7-11,13-20H,1,6,12H2,2-4H3/t20-/m1/s1
• InChIKey: AINVJGPAOKOGIJ-HXUWFJFHSA-N
• XLogP: 5.01
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate (CID 126405194) is ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate is C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)OCC.

What is the InChIKey of ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate?

The InChIKey is AINVJGPAOKOGIJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-5-12-23-17-21(18-26(36-4)27(23)38-20(3)30(35)37-6-2)19-31-33-28(22-13-8-7-9-14-22)32-25-16-11-10-15-24(25)29(33)34/h5,7-11,13-20H,1,6,12H2,2-4H3/t20-/m1/s1.

What are the key properties of ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate?

ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate has a molecular weight of 511.58 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate is sourced from PubChem (CID 126405194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).