2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid

C25H30N2O5 — CID 59820371

IUPAC2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid
SMILESCOCCOc1cc(CC(=O)O)cc(Oc2cccc(-c3cnn(CCC(C)C)c3)c2)c1
InChIInChI=1S/C25H30N2O5/c1-18(2)7-8-27-17-21(16-26-27)20-5-4-6-22(14-20)32-24-12-19(13-25(28)29)11-23(15-24)31-10-9-30-3/h4-6,11-12,14-18H,7-10,13H2,1-3H3,(H,28,29)
InChIKeyHMGDTMMWGGUIDH-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.04
Rot. Bonds12

About 2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid

2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid (PubChem CID 59820371) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid
PubChem CID59820371
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid
SMILESCOCCOc1cc(CC(=O)O)cc(Oc2cccc(-c3cnn(CCC(C)C)c3)c2)c1
InChIInChI=1S/C25H30N2O5/c1-18(2)7-8-27-17-21(16-26-27)20-5-4-6-22(14-20)32-24-12-19(13-25(28)29)11-23(15-24)31-10-9-30-3/h4-6,11-12,14-18H,7-10,13H2,1-3H3,(H,28,29)
InChIKeyHMGDTMMWGGUIDH-UHFFFAOYSA-N
XLogP5.04
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid (CID 59820371) is 2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid is COCCOc1cc(CC(=O)O)cc(Oc2cccc(-c3cnn(CCC(C)C)c3)c2)c1.
What is the InChIKey of 2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid?
The InChIKey is HMGDTMMWGGUIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-18(2)7-8-27-17-21(16-26-27)20-5-4-6-22(14-20)32-24-12-19(13-25(28)29)11-23(15-24)31-10-9-30-3/h4-6,11-12,14-18H,7-10,13H2,1-3H3,(H,28,29).
What are the key properties of 2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid?
2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid has a molecular weight of 438.52 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxy)-5-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 59820371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).