4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid

C27H25N3O6 — CID 90958847

IUPAC4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN(CCOc3ccc(Oc4nc5ccccc5o4)cc3)CC2)cc1
InChIInChI=1S/C27H25N3O6/c31-25(19-5-7-20(8-6-19)26(32)33)30-15-13-29(14-16-30)17-18-34-21-9-11-22(12-10-21)35-27-28-23-3-1-2-4-24(23)36-27/h1-12H,13-18H2,(H,32,33)
InChIKeyFZGCALZWSRRPSL-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.16
Rot. Bonds8

About 4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid

4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 90958847) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid
PubChem CID90958847
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN(CCOc3ccc(Oc4nc5ccccc5o4)cc3)CC2)cc1
InChIInChI=1S/C27H25N3O6/c31-25(19-5-7-20(8-6-19)26(32)33)30-15-13-29(14-16-30)17-18-34-21-9-11-22(12-10-21)35-27-28-23-3-1-2-4-24(23)36-27/h1-12H,13-18H2,(H,32,33)
InChIKeyFZGCALZWSRRPSL-UHFFFAOYSA-N
XLogP4.16
TPSA105.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid with MolForge

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Related Compounds

1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide
CID 91253088
1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione
CID 91454785
(4-ethoxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571371
2-[4-(2-phenoxyethyl)piperazin-1-yl]-1,3-benzoxazole
CID 146080024
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 27846376
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzoxazole
CID 11393104
(4-ethylphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571378
2-[4-(1,3-benzoxazol-2-yloxy)phenyl]acetic acid
CID 61395477
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 27846514
3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid
CID 91530631
3-(4-benzoylpiperazin-1-yl)-1-[4-(4-methoxyphenoxy)phenyl]propan-1-one;dihydrochloride
CID 18362769

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid (CID 90958847) is 4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCN(CCOc3ccc(Oc4nc5ccccc5o4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is FZGCALZWSRRPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c31-25(19-5-7-20(8-6-19)26(32)33)30-15-13-29(14-16-30)17-18-34-21-9-11-22(12-10-21)35-27-28-23-3-1-2-4-24(23)36-27/h1-12H,13-18H2,(H,32,33).
What are the key properties of 4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid?
4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 487.51 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 90958847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).