3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid

C14H17FN2O4 — CID 107689861

IUPAC3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
SMILESCN1CCN(C(=O)COc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H17FN2O4/c1-16-4-6-17(7-5-16)13(18)9-21-12-3-2-10(14(19)20)8-11(12)15/h2-3,8H,4-7,9H2,1H3,(H,19,20)
InChIKeyGGRONKKQVAVPHQ-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.68
Rot. Bonds4

About 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid

3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid (PubChem CID 107689861) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
PubChem CID107689861
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
SMILESCN1CCN(C(=O)COc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H17FN2O4/c1-16-4-6-17(7-5-16)13(18)9-21-12-3-2-10(14(19)20)8-11(12)15/h2-3,8H,4-7,9H2,1H3,(H,19,20)
InChIKeyGGRONKKQVAVPHQ-UHFFFAOYSA-N
XLogP0.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107673791
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
CID 107689650
4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 60676619
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 62681347
2-(2,4-difluorophenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17193919
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
4-methyl-3-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45320509
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 106954733
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
3-fluoro-4-[(1-methylpiperidin-2-yl)methoxy]benzoic acid
CID 65469618
2-(2,4-difluorophenoxy)-1-morpholin-4-ylethanone
CID 17190869

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid (CID 107689861) is 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid is CN1CCN(C(=O)COc2ccc(C(=O)O)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The InChIKey is GGRONKKQVAVPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-16-4-6-17(7-5-16)13(18)9-21-12-3-2-10(14(19)20)8-11(12)15/h2-3,8H,4-7,9H2,1H3,(H,19,20).
What are the key properties of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid has a molecular weight of 296.30 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 107689861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).