3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one

C24H12Cl3F3O3 — CID 3444005

About 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one

3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one (PubChem CID 3444005) has the molecular formula C24H12Cl3F3O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one
• PubChem CID: 3444005
• Molecular Formula: C24H12Cl3F3O3
• Molecular Weight: 511.71 g/mol
• Exact Mass: 509.98
• IUPAC Name: 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C24H12Cl3F3O3/c25-14-2-5-16(19(27)12-14)21-9-10-23(33-21)20(31)7-3-15-4-8-22(32-15)17-11-13(24(28,29)30)1-6-18(17)26/h1-12H
• InChIKey: RUVXEZRLYNKQQP-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 43.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one?

The IUPAC name of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one (CID 3444005) is 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one?

The canonical SMILES for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one is O=C(C=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one?

The InChIKey is RUVXEZRLYNKQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl3F3O3/c25-14-2-5-16(19(27)12-14)21-9-10-23(33-21)20(31)7-3-15-4-8-22(32-15)17-11-13(24(28,29)30)1-6-18(17)26/h1-12H.

What are the key properties of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one?

3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 511.71 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 3444005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).