4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid

C12H11FO5 — CID 119027398

IUPAC4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCC(=O)OC1CC(C(=O)O)Oc2ccc(F)cc21
InChIInChI=1S/C12H11FO5/c1-6(14)17-10-5-11(12(15)16)18-9-3-2-7(13)4-8(9)10/h2-4,10-11H,5H2,1H3,(H,15,16)
InChIKeyZZUKSRBWODZAGV-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.67
Rot. Bonds2

About 4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid

4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 119027398) has the molecular formula C12H11FO5 and a molecular weight of 254.21 g/mol. Its IUPAC name is 4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID119027398
Molecular FormulaC12H11FO5
Molecular Weight254.21 g/mol
Exact Mass254.06
IUPAC Name4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCC(=O)OC1CC(C(=O)O)Oc2ccc(F)cc21
InChIInChI=1S/C12H11FO5/c1-6(14)17-10-5-11(12(15)16)18-9-3-2-7(13)4-8(9)10/h2-4,10-11H,5H2,1H3,(H,15,16)
InChIKeyZZUKSRBWODZAGV-UHFFFAOYSA-N
XLogP1.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 119027399
(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate
CID 174747498
7-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 122235955
(2S)-6-fluoro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 10130516
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate
CID 141330874
(1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 170903944
2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid
CID 70411227
(2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid
CID 99984242
hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate
CID 19094454
(6-fluoro-3-oxo-1,2-dihydroinden-2-yl) acetate
CID 175010012
(4S)-2-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104948099
[(4R)-6-methyl-3,4-dihydro-2H-chromen-4-yl] acetate
CID 102427933

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 119027398) is 4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid is CC(=O)OC1CC(C(=O)O)Oc2ccc(F)cc21.
What is the InChIKey of 4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is ZZUKSRBWODZAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO5/c1-6(14)17-10-5-11(12(15)16)18-9-3-2-7(13)4-8(9)10/h2-4,10-11H,5H2,1H3,(H,15,16).
What are the key properties of 4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid?
4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 254.21 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 119027398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).