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

C25H30N2O5 — CID 135507252

IUPAC3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid
SMILESCCc1cc(-c2ccn[nH]2)c(O)cc1OCCCCCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C25H30N2O5/c1-2-19-16-21(22-12-13-26-27-22)23(28)17-24(19)32-15-5-3-4-14-31-20-9-6-18(7-10-20)8-11-25(29)30/h6-7,9-10,12-13,16-17,28H,2-5,8,11,14-15H2,1H3,(H,26,27)(H,29,30)
InChIKeyPXNXHWFVZCNLQM-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.99
Rot. Bonds13

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

3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid (PubChem CID 135507252) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid
PubChem CID135507252
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid
SMILESCCc1cc(-c2ccn[nH]2)c(O)cc1OCCCCCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C25H30N2O5/c1-2-19-16-21(22-12-13-26-27-22)23(28)17-24(19)32-15-5-3-4-14-31-20-9-6-18(7-10-20)8-11-25(29)30/h6-7,9-10,12-13,16-17,28H,2-5,8,11,14-15H2,1H3,(H,26,27)(H,29,30)
InChIKeyPXNXHWFVZCNLQM-UHFFFAOYSA-N
XLogP4.99
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.99
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-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid (CID 135507252) is 3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid is CCc1cc(-c2ccn[nH]2)c(O)cc1OCCCCCOc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid?
The InChIKey is PXNXHWFVZCNLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-2-19-16-21(22-12-13-26-27-22)23(28)17-24(19)32-15-5-3-4-14-31-20-9-6-18(7-10-20)8-11-25(29)30/h6-7,9-10,12-13,16-17,28H,2-5,8,11,14-15H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid?
3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid has a molecular weight of 438.52 g/mol, XLogP of 4.99, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 135507252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).