3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C28H21Cl2F3N4O4 — CID 126308161

About 3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126308161) has the molecular formula C28H21Cl2F3N4O4 and a molecular weight of 605.40 g/mol. Its IUPAC name is 3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126308161
• Molecular Formula: C28H21Cl2F3N4O4
• Molecular Weight: 605.40 g/mol
• Exact Mass: 604.09
• IUPAC Name: 3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: O=C(COc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl)N1CCOCC1
• InChI: InChI=1S/C28H21Cl2F3N4O4/c29-21-12-17(13-22(30)25(21)41-16-24(38)36-8-10-40-11-9-36)15-34-37-26(18-4-3-5-19(14-18)28(31,32)33)35-23-7-2-1-6-20(23)27(37)39/h1-7,12-15H,8-11,16H2
• InChIKey: DVTTUVBZKUQHFE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 86.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.40
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126308161) is 3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=C(COc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl)N1CCOCC1.

What is the InChIKey of 3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is DVTTUVBZKUQHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2F3N4O4/c29-21-12-17(13-22(30)25(21)41-16-24(38)36-8-10-40-11-9-36)15-34-37-26(18-4-3-5-19(14-18)28(31,32)33)35-23-7-2-1-6-20(23)27(37)39/h1-7,12-15H,8-11,16H2.

What are the key properties of 3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 605.40 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126308161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).