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

C24H28N2O5 — CID 135507225

IUPAC2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid
SMILESCCc1cc(-c2ccn[nH]2)c(O)cc1OCCCCCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C24H28N2O5/c1-2-18-15-20(21-10-11-25-26-21)22(27)16-23(18)31-13-5-3-4-12-30-19-8-6-17(7-9-19)14-24(28)29/h6-11,15-16,27H,2-5,12-14H2,1H3,(H,25,26)(H,28,29)
InChIKeyKWUMRXVBZAVSDQ-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.60
Rot. Bonds12

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

2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid (PubChem CID 135507225) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid
PubChem CID135507225
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid
SMILESCCc1cc(-c2ccn[nH]2)c(O)cc1OCCCCCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C24H28N2O5/c1-2-18-15-20(21-10-11-25-26-21)22(27)16-23(18)31-13-5-3-4-12-30-19-8-6-17(7-9-19)14-24(28)29/h6-11,15-16,27H,2-5,12-14H2,1H3,(H,25,26)(H,28,29)
InChIKeyKWUMRXVBZAVSDQ-UHFFFAOYSA-N
XLogP4.60
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.60
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-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid (CID 135507225) is 2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid is CCc1cc(-c2ccn[nH]2)c(O)cc1OCCCCCOc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid?
The InChIKey is KWUMRXVBZAVSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-2-18-15-20(21-10-11-25-26-21)22(27)16-23(18)31-13-5-3-4-12-30-19-8-6-17(7-9-19)14-24(28)29/h6-11,15-16,27H,2-5,12-14H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid?
2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid has a molecular weight of 424.50 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]acetic acid is sourced from PubChem (CID 135507225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).