N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide

C34H26ClF3N4O4 — CID 126313347

About N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide

N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide (PubChem CID 126313347) has the molecular formula C34H26ClF3N4O4 and a molecular weight of 647.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide
• PubChem CID: 126313347
• Molecular Formula: C34H26ClF3N4O4
• Molecular Weight: 647.05 g/mol
• Exact Mass: 646.16
• IUPAC Name: N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide
• SMILES: C=CCc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C34H26ClF3N4O4/c1-3-7-22-16-21(17-29(45-2)31(22)46-20-30(43)40-26-14-12-25(35)13-15-26)19-39-42-32(23-8-6-9-24(18-23)34(36,37)38)41-28-11-5-4-10-27(28)33(42)44/h3-6,8-19H,1,7,20H2,2H3,(H,40,43)
• InChIKey: RVYNJWKCZRDOKV-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.05
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide (CID 126313347) is N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide is C=CCc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide?

The InChIKey is RVYNJWKCZRDOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClF3N4O4/c1-3-7-22-16-21(17-29(45-2)31(22)46-20-30(43)40-26-14-12-25(35)13-15-26)19-39-42-32(23-8-6-9-24(18-23)34(36,37)38)41-28-11-5-4-10-27(28)33(42)44/h3-6,8-19H,1,7,20H2,2H3,(H,40,43).

What are the key properties of N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide?

N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide has a molecular weight of 647.05 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide is sourced from PubChem (CID 126313347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).