1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid

C13H17FO4 — CID 176996277

IUPAC1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid
SMILESCC1CCC(C(=O)O)O1.COc1ccccc1F
InChIInChI=1S/C7H7FO.C6H10O3/c1-9-7-5-3-2-4-6(7)8;1-4-2-3-5(9-4)6(7)8/h2-5H,1H3;4-5H,2-3H2,1H3,(H,7,8)
InChIKeyNXRZSCHHNNRNMA-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.47
Rot. Bonds2

About 1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid

1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid (PubChem CID 176996277) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid
PubChem CID176996277
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid
SMILESCC1CCC(C(=O)O)O1.COc1ccccc1F
InChIInChI=1S/C7H7FO.C6H10O3/c1-9-7-5-3-2-4-6(7)8;1-4-2-3-5(9-4)6(7)8/h2-5H,1H3;4-5H,2-3H2,1H3,(H,7,8)
InChIKeyNXRZSCHHNNRNMA-UHFFFAOYSA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate
CID 178082904
2,3-difluorophenol;5-methyloxolane-2-carboxylic acid
CID 166160013
5-[(2-fluorophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299212
(2R)-5-methyloxolane-2-carboxylic acid
CID 58055098
(2R,5S)-5-[(4-fluoro-2-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945091
acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane
CID 171794666
(2R,5S)-5-[(2-methoxyphenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102944496
carbon dioxide;1-fluoro-2-methoxybenzene
CID 159972007
1,2-difluoro-3-methoxybenzene;5-methyl-N-[2-(methylamino)-4-pyridinyl]oxolane-2-carboxamide
CID 166161077
magnesium;1-fluoro-2-methoxybenzene;hydride
CID 174440812
1,2-difluoro-3-methoxybenzene;N-[2-(hydroxymethyl)-3-methylimidazol-4-yl]-5-methyloxolane-2-carboxamide
CID 166160892
2-(2-fluorophenoxy)cyclohexane-1-carboxylic acid
CID 82239796

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid?
The IUPAC name of 1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid (CID 176996277) is 1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid.
What is the SMILES notation for 1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid?
The canonical SMILES for 1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid is CC1CCC(C(=O)O)O1.COc1ccccc1F.
What is the InChIKey of 1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid?
The InChIKey is NXRZSCHHNNRNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO.C6H10O3/c1-9-7-5-3-2-4-6(7)8;1-4-2-3-5(9-4)6(7)8/h2-5H,1H3;4-5H,2-3H2,1H3,(H,7,8).
What are the key properties of 1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid?
1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid has a molecular weight of 256.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid is sourced from PubChem (CID 176996277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).