ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate

C26H25N3O4 — CID 169001643

IUPACethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCCOC(=O)C(c1cc(-c2ccc(-c3cnnc(-c4ccccc4O)c3)cc2)no1)C(C)C
InChIInChI=1S/C26H25N3O4/c1-4-32-26(31)25(16(2)3)24-14-21(29-33-24)18-11-9-17(10-12-18)19-13-22(28-27-15-19)20-7-5-6-8-23(20)30/h5-16,25,30H,4H2,1-3H3
InChIKeyQWSVAYJYQZQXKN-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.47
Rot. Bonds7

About ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate

ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 169001643) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID169001643
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Nameethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCCOC(=O)C(c1cc(-c2ccc(-c3cnnc(-c4ccccc4O)c3)cc2)no1)C(C)C
InChIInChI=1S/C26H25N3O4/c1-4-32-26(31)25(16(2)3)24-14-21(29-33-24)18-11-9-17(10-12-18)19-13-22(28-27-15-19)20-7-5-6-8-23(20)30/h5-16,25,30H,4H2,1-3H3
InChIKeyQWSVAYJYQZQXKN-UHFFFAOYSA-N
XLogP5.47
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 169001643) is ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate is CCOC(=O)C(c1cc(-c2ccc(-c3cnnc(-c4ccccc4O)c3)cc2)no1)C(C)C.
What is the InChIKey of ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is QWSVAYJYQZQXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-4-32-26(31)25(16(2)3)24-14-21(29-33-24)18-11-9-17(10-12-18)19-13-22(28-27-15-19)20-7-5-6-8-23(20)30/h5-16,25,30H,4H2,1-3H3.
What are the key properties of ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate?
ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 443.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 169001643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).