2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid

C23H23N3O4 — CID 18924087

IUPAC2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)CN2CCN(c3ccnc4ccccc34)CC2)cc1
InChIInChI=1S/C23H23N3O4/c27-22(17-5-7-18(8-6-17)30-16-23(28)29)15-25-11-13-26(14-12-25)21-9-10-24-20-4-2-1-3-19(20)21/h1-10H,11-16H2,(H,28,29)
InChIKeyUWNKBCCTLMJTGB-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.70
Rot. Bonds7

About 2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid

2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid (PubChem CID 18924087) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
PubChem CID18924087
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)CN2CCN(c3ccnc4ccccc34)CC2)cc1
InChIInChI=1S/C23H23N3O4/c27-22(17-5-7-18(8-6-17)30-16-23(28)29)15-25-11-13-26(14-12-25)21-9-10-24-20-4-2-1-3-19(20)21/h1-10H,11-16H2,(H,28,29)
InChIKeyUWNKBCCTLMJTGB-UHFFFAOYSA-N
XLogP2.70
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid (CID 18924087) is 2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid is O=C(O)COc1ccc(C(=O)CN2CCN(c3ccnc4ccccc34)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid?
The InChIKey is UWNKBCCTLMJTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-22(17-5-7-18(8-6-17)30-16-23(28)29)15-25-11-13-26(14-12-25)21-9-10-24-20-4-2-1-3-19(20)21/h1-10H,11-16H2,(H,28,29).
What are the key properties of 2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid?
2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid has a molecular weight of 405.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-quinolin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid is sourced from PubChem (CID 18924087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).