6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid

C16H13FO4 — CID 12812430

IUPAC6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
SMILESCC1(c2ccccc2)OC(C(=O)O)Oc2ccc(F)cc21
InChIInChI=1S/C16H13FO4/c1-16(10-5-3-2-4-6-10)12-9-11(17)7-8-13(12)20-15(21-16)14(18)19/h2-9,15H,1H3,(H,18,19)
InChIKeyRXUBHAYSLKWGQM-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.91
Rot. Bonds2

About 6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid

6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid (PubChem CID 12812430) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is 6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
PubChem CID12812430
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
SMILESCC1(c2ccccc2)OC(C(=O)O)Oc2ccc(F)cc21
InChIInChI=1S/C16H13FO4/c1-16(10-5-3-2-4-6-10)12-9-11(17)7-8-13(12)20-15(21-16)14(18)19/h2-9,15H,1H3,(H,18,19)
InChIKeyRXUBHAYSLKWGQM-UHFFFAOYSA-N
XLogP2.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
CID 3070553
2-(5-fluoro-2-oxo-3-phenyl-1-benzofuran-3-yl)acetic acid
CID 14303494
ethyl 2-[(2S,4R)-6-fluoro-4-hydroxy-2-phenyl-2,3-dihydrochromen-4-yl]acetate
CID 70377758
(4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone
CID 135068718
2-(3-fluorophenyl)-2-methyloxolane-3-carboxylic acid
CID 105481638
(2R,4S)-6-fluoro-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-2-carboxylic acid
CID 10107688
cis-(1R,2S)-2-(2,5-difluorophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 94256560
oxalic acid;N,N,3-trimethyl-3-phenylspiro[2-benzofuran-1,4'-cyclohexane]-1'-amine
CID 12717470
acetic acid;2-fluoronaphthalene
CID 174506324
6-fluoro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 29199446
2-(5-fluoro-2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 82114871
(1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 170903944

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
The IUPAC name of 6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid (CID 12812430) is 6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
The canonical SMILES for 6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid is CC1(c2ccccc2)OC(C(=O)O)Oc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
The InChIKey is RXUBHAYSLKWGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c1-16(10-5-3-2-4-6-10)12-9-11(17)7-8-13(12)20-15(21-16)14(18)19/h2-9,15H,1H3,(H,18,19).
What are the key properties of 6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid has a molecular weight of 288.27 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 12812430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).