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

C23H26N2O5 — CID 135500104

IUPAC3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid
SMILESCCc1cc(-c2ccn[nH]2)c(O)cc1OCCCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C23H26N2O5/c1-2-17-14-19(20-10-11-24-25-20)21(26)15-22(17)30-13-3-12-29-18-7-4-16(5-8-18)6-9-23(27)28/h4-5,7-8,10-11,14-15,26H,2-3,6,9,12-13H2,1H3,(H,24,25)(H,27,28)
InChIKeyHYEXDGBYNKUCCI-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.21
Rot. Bonds11

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

3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid (PubChem CID 135500104) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid
PubChem CID135500104
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid
SMILESCCc1cc(-c2ccn[nH]2)c(O)cc1OCCCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C23H26N2O5/c1-2-17-14-19(20-10-11-24-25-20)21(26)15-22(17)30-13-3-12-29-18-7-4-16(5-8-18)6-9-23(27)28/h4-5,7-8,10-11,14-15,26H,2-3,6,9,12-13H2,1H3,(H,24,25)(H,27,28)
InChIKeyHYEXDGBYNKUCCI-UHFFFAOYSA-N
XLogP4.21
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.21
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 3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid (CID 135500104) is 3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid is CCc1cc(-c2ccn[nH]2)c(O)cc1OCCCOc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid?
The InChIKey is HYEXDGBYNKUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-2-17-14-19(20-10-11-24-25-20)21(26)15-22(17)30-13-3-12-29-18-7-4-16(5-8-18)6-9-23(27)28/h4-5,7-8,10-11,14-15,26H,2-3,6,9,12-13H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid?
3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid has a molecular weight of 410.47 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 135500104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).