2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid

C21H23N3O7 — CID 18924090

IUPAC2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(OCC(=O)O)cc(C(=O)CN2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C21H23N3O7/c25-19(12-23-5-7-24(8-6-23)16-1-3-22-4-2-16)15-9-17(30-13-20(26)27)11-18(10-15)31-14-21(28)29/h1-4,9-11H,5-8,12-14H2,(H,26,27)(H,28,29)
InChIKeyCGXUHUMMZWUSJX-UHFFFAOYSA-N
MW429.43 g/mol
LogP1.01
Rot. Bonds10

About 2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid

2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid (PubChem CID 18924090) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
PubChem CID18924090
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(OCC(=O)O)cc(C(=O)CN2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C21H23N3O7/c25-19(12-23-5-7-24(8-6-23)16-1-3-22-4-2-16)15-9-17(30-13-20(26)27)11-18(10-15)31-14-21(28)29/h1-4,9-11H,5-8,12-14H2,(H,26,27)(H,28,29)
InChIKeyCGXUHUMMZWUSJX-UHFFFAOYSA-N
XLogP1.01
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid (CID 18924090) is 2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid is O=C(O)COc1cc(OCC(=O)O)cc(C(=O)CN2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of 2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid?
The InChIKey is CGXUHUMMZWUSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7/c25-19(12-23-5-7-24(8-6-23)16-1-3-22-4-2-16)15-9-17(30-13-20(26)27)11-18(10-15)31-14-21(28)29/h1-4,9-11H,5-8,12-14H2,(H,26,27)(H,28,29).
What are the key properties of 2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid?
2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid has a molecular weight of 429.43 g/mol, XLogP of 1.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid is sourced from PubChem (CID 18924090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).