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

C14H17ClN2O4 — CID 60676619

IUPAC4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
SMILESCN1CCN(C(=O)COc2cc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C14H17ClN2O4/c1-16-4-6-17(7-5-16)13(18)9-21-12-8-10(15)2-3-11(12)14(19)20/h2-3,8H,4-7,9H2,1H3,(H,19,20)
InChIKeyBOJUIDNLEGTGGW-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.19
Rot. Bonds4

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

4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid (PubChem CID 60676619) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
PubChem CID60676619
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
SMILESCN1CCN(C(=O)COc2cc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C14H17ClN2O4/c1-16-4-6-17(7-5-16)13(18)9-21-12-8-10(15)2-3-11(12)14(19)20/h2-3,8H,4-7,9H2,1H3,(H,19,20)
InChIKeyBOJUIDNLEGTGGW-UHFFFAOYSA-N
XLogP1.19
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 106954733
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 61379377
2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 92647753
2-(2,5-dichlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43394139
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107689861
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 30147244
4-chloro-2-(2-methylidenebutoxy)benzoic acid
CID 66046369
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107673791
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 61389168

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid (CID 60676619) is 4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid is CN1CCN(C(=O)COc2cc(Cl)ccc2C(=O)O)CC1.
What is the InChIKey of 4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The InChIKey is BOJUIDNLEGTGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-16-4-6-17(7-5-16)13(18)9-21-12-8-10(15)2-3-11(12)14(19)20/h2-3,8H,4-7,9H2,1H3,(H,19,20).
What are the key properties of 4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 60676619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).