(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid

C25H28N2O4 — CID 23091014

IUPAC(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid
SMILESCCCCOCCOc1ccc(-c2ccc(-n3cccn3)c(/C=C(\C)C(=O)O)c2)cc1
InChIInChI=1S/C25H28N2O4/c1-3-4-14-30-15-16-31-23-9-6-20(7-10-23)21-8-11-24(27-13-5-12-26-27)22(18-21)17-19(2)25(28)29/h5-13,17-18H,3-4,14-16H2,1-2H3,(H,28,29)/b19-17+
InChIKeyWYEHXXNRFRRXME-HTXNQAPBSA-N
MW420.51 g/mol
LogP5.22
Rot. Bonds11

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid (PubChem CID 23091014) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid
PubChem CID23091014
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid
SMILESCCCCOCCOc1ccc(-c2ccc(-n3cccn3)c(/C=C(\C)C(=O)O)c2)cc1
InChIInChI=1S/C25H28N2O4/c1-3-4-14-30-15-16-31-23-9-6-20(7-10-23)21-8-11-24(27-13-5-12-26-27)22(18-21)17-19(2)25(28)29/h5-13,17-18H,3-4,14-16H2,1-2H3,(H,28,29)/b19-17+
InChIKeyWYEHXXNRFRRXME-HTXNQAPBSA-N
XLogP5.22
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid (CID 23091014) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid is CCCCOCCOc1ccc(-c2ccc(-n3cccn3)c(/C=C(\C)C(=O)O)c2)cc1.
What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid?
The InChIKey is WYEHXXNRFRRXME-HTXNQAPBSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-3-4-14-30-15-16-31-23-9-6-20(7-10-23)21-8-11-24(27-13-5-12-26-27)22(18-21)17-19(2)25(28)29/h5-13,17-18H,3-4,14-16H2,1-2H3,(H,28,29)/b19-17+.
What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid?
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23091014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).