2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid

C22H24N2O5 — CID 135507183

IUPAC2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid
SMILESCCc1cc(-c2ccn[nH]2)c(O)cc1OCCCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C22H24N2O5/c1-2-16-13-18(19-8-9-23-24-19)20(25)14-21(16)29-11-3-10-28-17-6-4-15(5-7-17)12-22(26)27/h4-9,13-14,25H,2-3,10-12H2,1H3,(H,23,24)(H,26,27)
InChIKeyDUCALGCVCVJWDG-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.82
Rot. Bonds10

About 2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid

2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid (PubChem CID 135507183) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid
PubChem CID135507183
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid
SMILESCCc1cc(-c2ccn[nH]2)c(O)cc1OCCCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C22H24N2O5/c1-2-16-13-18(19-8-9-23-24-19)20(25)14-21(16)29-11-3-10-28-17-6-4-15(5-7-17)12-22(26)27/h4-9,13-14,25H,2-3,10-12H2,1H3,(H,23,24)(H,26,27)
InChIKeyDUCALGCVCVJWDG-UHFFFAOYSA-N
XLogP3.82
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid (CID 135507183) is 2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid is CCc1cc(-c2ccn[nH]2)c(O)cc1OCCCOc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid?
The InChIKey is DUCALGCVCVJWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-2-16-13-18(19-8-9-23-24-19)20(25)14-21(16)29-11-3-10-28-17-6-4-15(5-7-17)12-22(26)27/h4-9,13-14,25H,2-3,10-12H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid?
2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid has a molecular weight of 396.44 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid is sourced from PubChem (CID 135507183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).