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

C20H11Cl2F3O3 — CID 2781677

IUPAC1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccccc2OC(F)(F)F)o1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H11Cl2F3O3/c21-12-5-8-14(16(22)11-12)17(26)9-6-13-7-10-18(27-13)15-3-1-2-4-19(15)28-20(23,24)25/h1-11H
InChIKeyIBWSRCOYZSVQDB-UHFFFAOYSA-N
MW427.21 g/mol
LogP7.05
Rot. Bonds5

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

1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one (PubChem CID 2781677) has the molecular formula C20H11Cl2F3O3 and a molecular weight of 427.21 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one
PubChem CID2781677
Molecular FormulaC20H11Cl2F3O3
Molecular Weight427.21 g/mol
Exact Mass426.00
IUPAC Name1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccccc2OC(F)(F)F)o1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H11Cl2F3O3/c21-12-5-8-14(16(22)11-12)17(26)9-6-13-7-10-18(27-13)15-3-1-2-4-19(15)28-20(23,24)25/h1-11H
InChIKeyIBWSRCOYZSVQDB-UHFFFAOYSA-N
XLogP7.05
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.21
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one (CID 2781677) is 1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one is O=C(C=Cc1ccc(-c2ccccc2OC(F)(F)F)o1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is IBWSRCOYZSVQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F3O3/c21-12-5-8-14(16(22)11-12)17(26)9-6-13-7-10-18(27-13)15-3-1-2-4-19(15)28-20(23,24)25/h1-11H.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one?
1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 427.21 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 2781677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).