1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one

C28H19F3O2 — CID 123265253

IUPAC1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1C(=O)C=Cc1ccccc1F
InChIInChI=1S/C28H19F3O2/c1-33-27-17-21(18-6-11-22(29)12-7-18)16-24(19-8-13-23(30)14-9-19)28(27)26(32)15-10-20-4-2-3-5-25(20)31/h2-17H,1H3
InChIKeyBRENRHMBUQATDD-UHFFFAOYSA-N
MW444.45 g/mol
LogP7.34
Rot. Bonds6

About 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one

1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 123265253) has the molecular formula C28H19F3O2 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID123265253
Molecular FormulaC28H19F3O2
Molecular Weight444.45 g/mol
Exact Mass444.13
IUPAC Name1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1C(=O)C=Cc1ccccc1F
InChIInChI=1S/C28H19F3O2/c1-33-27-17-21(18-6-11-22(29)12-7-18)16-24(19-8-13-23(30)14-9-19)28(27)26(32)15-10-20-4-2-3-5-25(20)31/h2-17H,1H3
InChIKeyBRENRHMBUQATDD-UHFFFAOYSA-N
XLogP7.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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C.I. Vat Green 1
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CID 45273571
9,10-Anthracenedione, 1,5-diphenoxy-
CID 6699

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one (CID 123265253) is 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one is COc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1C(=O)C=Cc1ccccc1F.
What is the InChIKey of 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is BRENRHMBUQATDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3O2/c1-33-27-17-21(18-6-11-22(29)12-7-18)16-24(19-8-13-23(30)14-9-19)28(27)26(32)15-10-20-4-2-3-5-25(20)31/h2-17H,1H3.
What are the key properties of 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one?
1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 444.45 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 123265253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).