(E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide

C29H27ClFN3O2 — CID 42717378

About (E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide

(E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide (PubChem CID 42717378) has the molecular formula C29H27ClFN3O2 and a molecular weight of 504.01 g/mol. Its IUPAC name is (E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
• PubChem CID: 42717378
• Molecular Formula: C29H27ClFN3O2
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.18
• IUPAC Name: (E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
• SMILES: CC(C)CN(C(=O)/C=C/c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C29H27ClFN3O2/c1-19(2)18-33(27(35)16-13-21-9-5-4-6-10-21)20(3)28-32-26-12-8-7-11-23(26)29(36)34(28)22-14-15-25(31)24(30)17-22/h4-17,19-20H,18H2,1-3H3/b16-13+
• InChIKey: WLNODIZLGGWWLY-DTQAZKPQSA-N
• XLogP: 6.44
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide (CID 42717378) is (E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide is CC(C)CN(C(=O)/C=C/c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1.

What is the InChIKey of (E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

The InChIKey is WLNODIZLGGWWLY-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H27ClFN3O2/c1-19(2)18-33(27(35)16-13-21-9-5-4-6-10-21)20(3)28-32-26-12-8-7-11-23(26)29(36)34(28)22-14-15-25(31)24(30)17-22/h4-17,19-20H,18H2,1-3H3/b16-13+.

What are the key properties of (E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

(E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide has a molecular weight of 504.01 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 42717378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).