3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid

C34H28Cl2F3N3O4 — CID 118916144

About 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid

3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid (PubChem CID 118916144) has the molecular formula C34H28Cl2F3N3O4 and a molecular weight of 670.51 g/mol. Its IUPAC name is 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid
• PubChem CID: 118916144
• Molecular Formula: C34H28Cl2F3N3O4
• Molecular Weight: 670.51 g/mol
• Exact Mass: 669.14
• IUPAC Name: 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid
• SMILES: O=C(O)CCOCCOc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
• InChI: InChI=1S/C34H28Cl2F3N3O4/c35-26-9-4-22(5-10-26)31(23-6-11-27(36)12-7-23)24-8-13-29-28(19-24)32(40-20-21-2-1-3-25(18-21)34(37,38)39)42-33(41-29)46-17-16-45-15-14-30(43)44/h1-13,18-19,31H,14-17,20H2,(H,43,44)(H,40,41,42)
• InChIKey: QAHFHBKZZJXVES-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.51
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid?

The IUPAC name of 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid (CID 118916144) is 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid?

The canonical SMILES for 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid is O=C(O)CCOCCOc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.

What is the InChIKey of 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid?

The InChIKey is QAHFHBKZZJXVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2F3N3O4/c35-26-9-4-22(5-10-26)31(23-6-11-27(36)12-7-23)24-8-13-29-28(19-24)32(40-20-21-2-1-3-25(18-21)34(37,38)39)42-33(41-29)46-17-16-45-15-14-30(43)44/h1-13,18-19,31H,14-17,20H2,(H,43,44)(H,40,41,42).

What are the key properties of 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid?

3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid has a molecular weight of 670.51 g/mol, XLogP of 8.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanoic acid is sourced from PubChem (CID 118916144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).