4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid

C23H26N2O5 — CID 135543741

IUPAC4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid
SMILESCCc1cc(-c2ccn[nH]2)c(O)cc1OCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26N2O5/c1-2-16-14-19(20-10-11-24-25-20)21(26)15-22(16)30-13-5-3-4-12-29-18-8-6-17(7-9-18)23(27)28/h6-11,14-15,26H,2-5,12-13H2,1H3,(H,24,25)(H,27,28)
InChIKeyWHEOFBARILXLCF-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.67
Rot. Bonds11

About 4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid

4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid (PubChem CID 135543741) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid
PubChem CID135543741
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid
SMILESCCc1cc(-c2ccn[nH]2)c(O)cc1OCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26N2O5/c1-2-16-14-19(20-10-11-24-25-20)21(26)15-22(16)30-13-5-3-4-12-29-18-8-6-17(7-9-18)23(27)28/h6-11,14-15,26H,2-5,12-13H2,1H3,(H,24,25)(H,27,28)
InChIKeyWHEOFBARILXLCF-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
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 4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid?
The IUPAC name of 4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid (CID 135543741) is 4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid.
What is the SMILES notation for 4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid?
The canonical SMILES for 4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid is CCc1cc(-c2ccn[nH]2)c(O)cc1OCCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid?
The InChIKey is WHEOFBARILXLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-2-16-14-19(20-10-11-24-25-20)21(26)15-22(16)30-13-5-3-4-12-29-18-8-6-17(7-9-18)23(27)28/h6-11,14-15,26H,2-5,12-13H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid?
4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid has a molecular weight of 410.47 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]benzoic acid is sourced from PubChem (CID 135543741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).