[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate

C25H12Cl3F3O4 — CID 3701750

About [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate

[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 3701750) has the molecular formula C25H12Cl3F3O4 and a molecular weight of 539.72 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
• PubChem CID: 3701750
• Molecular Formula: C25H12Cl3F3O4
• Molecular Weight: 539.72 g/mol
• Exact Mass: 537.98
• IUPAC Name: [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(Cl)c(Cl)c1)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1
• InChI: InChI=1S/C25H12Cl3F3O4/c26-15-5-3-14(4-6-15)22-23(33)17-8-7-16(12-20(17)35-24(22)25(29,30)31)34-21(32)10-2-13-1-9-18(27)19(28)11-13/h1-12H
• InChIKey: HHXDQCXAUZAWEO-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 56.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate?

The IUPAC name of [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate (CID 3701750) is [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate.

What is the SMILES notation for [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate?

The canonical SMILES for [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate is O=C(C=Cc1ccc(Cl)c(Cl)c1)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1.

What is the InChIKey of [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate?

The InChIKey is HHXDQCXAUZAWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Cl3F3O4/c26-15-5-3-14(4-6-15)22-23(33)17-8-7-16(12-20(17)35-24(22)25(29,30)31)34-21(32)10-2-13-1-9-18(27)19(28)11-13/h1-12H.

What are the key properties of [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate?

[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 539.72 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 3701750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).