1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone

C15H11FO4 — CID 54204893

IUPAC1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone
SMILESO=C(c1ccc2c(c1)OCO2)C(O)c1ccc(F)cc1
InChIInChI=1S/C15H11FO4/c16-11-4-1-9(2-5-11)14(17)15(18)10-3-6-12-13(7-10)20-8-19-12/h1-7,14,17H,8H2
InChIKeyPRVAFHMKDLZNEQ-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.47
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone

1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone (PubChem CID 54204893) has the molecular formula C15H11FO4 and a molecular weight of 274.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone
PubChem CID54204893
Molecular FormulaC15H11FO4
Molecular Weight274.25 g/mol
Exact Mass274.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone
SMILESO=C(c1ccc2c(c1)OCO2)C(O)c1ccc(F)cc1
InChIInChI=1S/C15H11FO4/c16-11-4-1-9(2-5-11)14(17)15(18)10-3-6-12-13(7-10)20-8-19-12/h1-7,14,17H,8H2
InChIKeyPRVAFHMKDLZNEQ-UHFFFAOYSA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate
CID 174580604
1,3-benzodioxol-5-yl-(2,5-difluorophenyl)methanone
CID 43337477
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
1,3-benzodioxol-5-yl-(2,4,6-trifluorophenyl)methanone
CID 43338555
1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone
CID 21408356
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
CID 43413295
2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
CID 60992329
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 51323992
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 35079456
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
CID 59303845
CID 59303845

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone (CID 54204893) is 1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone is O=C(c1ccc2c(c1)OCO2)C(O)c1ccc(F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone?
The InChIKey is PRVAFHMKDLZNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO4/c16-11-4-1-9(2-5-11)14(17)15(18)10-3-6-12-13(7-10)20-8-19-12/h1-7,14,17H,8H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone?
1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone has a molecular weight of 274.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone is sourced from PubChem (CID 54204893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).