(3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one

C12H10F2O3 — CID 170261811

IUPAC(3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one
SMILESO=C(/C=C/C=C/c1c(F)cccc1F)C(O)O
InChIInChI=1S/C12H10F2O3/c13-9-5-3-6-10(14)8(9)4-1-2-7-11(15)12(16)17/h1-7,12,16-17H/b4-1+,7-2+
InChIKeyRQCKDXMNAIQTFJ-BQJQTIKASA-N
MW240.21 g/mol
LogP1.41
Rot. Bonds4

About (3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one

(3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one (PubChem CID 170261811) has the molecular formula C12H10F2O3 and a molecular weight of 240.21 g/mol. Its IUPAC name is (3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one
PubChem CID170261811
Molecular FormulaC12H10F2O3
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name(3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one
SMILESO=C(/C=C/C=C/c1c(F)cccc1F)C(O)O
InChIInChI=1S/C12H10F2O3/c13-9-5-3-6-10(14)8(9)4-1-2-7-11(15)12(16)17/h1-7,12,16-17H/b4-1+,7-2+
InChIKeyRQCKDXMNAIQTFJ-BQJQTIKASA-N
XLogP1.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one (CID 170261811) is (3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one is O=C(/C=C/C=C/c1c(F)cccc1F)C(O)O.
What is the InChIKey of (3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one?
The InChIKey is RQCKDXMNAIQTFJ-BQJQTIKASA-N. The full InChI is InChI=1S/C12H10F2O3/c13-9-5-3-6-10(14)8(9)4-1-2-7-11(15)12(16)17/h1-7,12,16-17H/b4-1+,7-2+.
What are the key properties of (3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one?
(3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one has a molecular weight of 240.21 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-(2,6-difluorophenyl)-1,1-dihydroxyhexa-3,5-dien-2-one is sourced from PubChem (CID 170261811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).