(E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide

C29H28BrN3O4 — CID 42722108

About (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide

(E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide (PubChem CID 42722108) has the molecular formula C29H28BrN3O4 and a molecular weight of 562.46 g/mol. Its IUPAC name is (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide
• PubChem CID: 42722108
• Molecular Formula: C29H28BrN3O4
• Molecular Weight: 562.46 g/mol
• Exact Mass: 561.13
• IUPAC Name: (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide
• SMILES: CCN(C(=O)/C=C/c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
• InChI: InChI=1S/C29H28BrN3O4/c1-5-32(26(34)16-15-20-11-7-6-8-12-20)19(2)28-31-23-14-10-9-13-22(23)29(35)33(28)24-17-21(36-3)18-25(37-4)27(24)30/h6-19H,5H2,1-4H3/b16-15+
• InChIKey: VTLFNFMROHFJEM-FOCLMDBBSA-N
• XLogP: 5.79
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide (CID 42722108) is (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide is CCN(C(=O)/C=C/c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br.

What is the InChIKey of (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide?

The InChIKey is VTLFNFMROHFJEM-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H28BrN3O4/c1-5-32(26(34)16-15-20-11-7-6-8-12-20)19(2)28-31-23-14-10-9-13-22(23)29(35)33(28)24-17-21(36-3)18-25(37-4)27(24)30/h6-19H,5H2,1-4H3/b16-15+.

What are the key properties of (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide?

(E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide has a molecular weight of 562.46 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide is sourced from PubChem (CID 42722108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).