propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate

C31H36BrN3O5 — CID 126324652

About propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate

propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate (PubChem CID 126324652) has the molecular formula C31H36BrN3O5 and a molecular weight of 610.55 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate
• PubChem CID: 126324652
• Molecular Formula: C31H36BrN3O5
• Molecular Weight: 610.55 g/mol
• Exact Mass: 609.18
• IUPAC Name: propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate
• SMILES: C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)OC(C)C
• InChI: InChI=1S/C31H36BrN3O5/c1-5-10-23-15-21(16-27(38-6-2)29(23)39-19-28(36)40-20(3)4)18-33-35-30(22-11-8-7-9-12-22)34-26-14-13-24(32)17-25(26)31(35)37/h5,13-18,20,22H,1,6-12,19H2,2-4H3
• InChIKey: WCALKSHGTYAIPY-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.55
LogP ≤ 5	6.55
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 propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate (CID 126324652) is propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate is C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate?

The InChIKey is WCALKSHGTYAIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O5/c1-5-10-23-15-21(16-27(38-6-2)29(23)39-19-28(36)40-20(3)4)18-33-35-30(22-11-8-7-9-12-22)34-26-14-13-24(32)17-25(26)31(35)37/h5,13-18,20,22H,1,6-12,19H2,2-4H3.

What are the key properties of propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate?

propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate has a molecular weight of 610.55 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate is sourced from PubChem (CID 126324652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).