2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid

C26H27Cl2N3O4 — CID 89135116

IUPAC2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCCOc2ccc(Cl)cc2N2CCN(c3ccc(Cl)nc3)CC2)cc1
InChIInChI=1S/C26H27Cl2N3O4/c27-20-4-8-24(35-15-1-14-34-22-6-2-19(3-7-22)16-26(32)33)23(17-20)31-12-10-30(11-13-31)21-5-9-25(28)29-18-21/h2-9,17-18H,1,10-16H2,(H,32,33)
InChIKeyOPQMRSDCERAKGP-UHFFFAOYSA-N
MW516.43 g/mol
LogP5.19
Rot. Bonds10

About 2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid

2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid (PubChem CID 89135116) has the molecular formula C26H27Cl2N3O4 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid
PubChem CID89135116
Molecular FormulaC26H27Cl2N3O4
Molecular Weight516.43 g/mol
Exact Mass515.14
IUPAC Name2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCCOc2ccc(Cl)cc2N2CCN(c3ccc(Cl)nc3)CC2)cc1
InChIInChI=1S/C26H27Cl2N3O4/c27-20-4-8-24(35-15-1-14-34-22-6-2-19(3-7-22)16-26(32)33)23(17-20)31-12-10-30(11-13-31)21-5-9-25(28)29-18-21/h2-9,17-18H,1,10-16H2,(H,32,33)
InChIKeyOPQMRSDCERAKGP-UHFFFAOYSA-N
XLogP5.19
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid (CID 89135116) is 2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCCCOc2ccc(Cl)cc2N2CCN(c3ccc(Cl)nc3)CC2)cc1.
What is the InChIKey of 2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid?
The InChIKey is OPQMRSDCERAKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4/c27-20-4-8-24(35-15-1-14-34-22-6-2-19(3-7-22)16-26(32)33)23(17-20)31-12-10-30(11-13-31)21-5-9-25(28)29-18-21/h2-9,17-18H,1,10-16H2,(H,32,33).
What are the key properties of 2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid?
2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid has a molecular weight of 516.43 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid is sourced from PubChem (CID 89135116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).