3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid

C29H25N3O4 — CID 118454450

IUPAC3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCc1ccc(-c2ccc(Oc3cc(C(=O)O)ccc3CN3CC(c4ccccc4)CC3=O)cc2)nn1
InChIInChI=1S/C29H25N3O4/c1-19-7-14-26(31-30-19)21-10-12-25(13-11-21)36-27-15-22(29(34)35)8-9-23(27)17-32-18-24(16-28(32)33)20-5-3-2-4-6-20/h2-15,24H,16-18H2,1H3,(H,34,35)
InChIKeyXSTZFZNJCKMFCJ-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.46
Rot. Bonds7

About 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid

3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 118454450) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID118454450
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCc1ccc(-c2ccc(Oc3cc(C(=O)O)ccc3CN3CC(c4ccccc4)CC3=O)cc2)nn1
InChIInChI=1S/C29H25N3O4/c1-19-7-14-26(31-30-19)21-10-12-25(13-11-21)36-27-15-22(29(34)35)8-9-23(27)17-32-18-24(16-28(32)33)20-5-3-2-4-6-20/h2-15,24H,16-18H2,1H3,(H,34,35)
InChIKeyXSTZFZNJCKMFCJ-UHFFFAOYSA-N
XLogP5.46
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid (CID 118454450) is 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid is Cc1ccc(-c2ccc(Oc3cc(C(=O)O)ccc3CN3CC(c4ccccc4)CC3=O)cc2)nn1.
What is the InChIKey of 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is XSTZFZNJCKMFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-19-7-14-26(31-30-19)21-10-12-25(13-11-21)36-27-15-22(29(34)35)8-9-23(27)17-32-18-24(16-28(32)33)20-5-3-2-4-6-20/h2-15,24H,16-18H2,1H3,(H,34,35).
What are the key properties of 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid?
3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 479.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 118454450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).