3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid

C14H18Cl2N2O4 — CID 22169078

IUPAC3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
SMILESCN1CCN(CCOc2c(Cl)cc(C(=O)O)c(O)c2Cl)CC1
InChIInChI=1S/C14H18Cl2N2O4/c1-17-2-4-18(5-3-17)6-7-22-13-10(15)8-9(14(20)21)12(19)11(13)16/h8,19H,2-7H2,1H3,(H,20,21)
InChIKeyVBADJFHUROIEBD-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.02
Rot. Bonds5

About 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid

3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid (PubChem CID 22169078) has the molecular formula C14H18Cl2N2O4 and a molecular weight of 349.21 g/mol. Its IUPAC name is 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
PubChem CID22169078
Molecular FormulaC14H18Cl2N2O4
Molecular Weight349.21 g/mol
Exact Mass348.06
IUPAC Name3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
SMILESCN1CCN(CCOc2c(Cl)cc(C(=O)O)c(O)c2Cl)CC1
InChIInChI=1S/C14H18Cl2N2O4/c1-17-2-4-18(5-3-17)6-7-22-13-10(15)8-9(14(20)21)12(19)11(13)16/h8,19H,2-7H2,1H3,(H,20,21)
InChIKeyVBADJFHUROIEBD-UHFFFAOYSA-N
XLogP2.02
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid (CID 22169078) is 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid is CN1CCN(CCOc2c(Cl)cc(C(=O)O)c(O)c2Cl)CC1.
What is the InChIKey of 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid?
The InChIKey is VBADJFHUROIEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O4/c1-17-2-4-18(5-3-17)6-7-22-13-10(15)8-9(14(20)21)12(19)11(13)16/h8,19H,2-7H2,1H3,(H,20,21).
What are the key properties of 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid?
3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid has a molecular weight of 349.21 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 22169078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).