2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid

C28H26N2O4 — CID 24962860

IUPAC2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C28H26N2O4/c31-26-17-16-25(28(22-11-3-1-4-12-22)23-13-5-2-6-14-23)29-30(26)18-8-10-21-9-7-15-24(19-21)34-20-27(32)33/h1-7,9,11-17,19,28H,8,10,18,20H2,(H,32,33)
InChIKeyOIFHSEKQRSFXLI-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.52
Rot. Bonds10

About 2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid

2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid (PubChem CID 24962860) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid
PubChem CID24962860
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C28H26N2O4/c31-26-17-16-25(28(22-11-3-1-4-12-22)23-13-5-2-6-14-23)29-30(26)18-8-10-21-9-7-15-24(19-21)34-20-27(32)33/h1-7,9,11-17,19,28H,8,10,18,20H2,(H,32,33)
InChIKeyOIFHSEKQRSFXLI-UHFFFAOYSA-N
XLogP4.52
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid (CID 24962860) is 2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1.
What is the InChIKey of 2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid?
The InChIKey is OIFHSEKQRSFXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c31-26-17-16-25(28(22-11-3-1-4-12-22)23-13-5-2-6-14-23)29-30(26)18-8-10-21-9-7-15-24(19-21)34-20-27(32)33/h1-7,9,11-17,19,28H,8,10,18,20H2,(H,32,33).
What are the key properties of 2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid?
2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid has a molecular weight of 454.53 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]acetic acid is sourced from PubChem (CID 24962860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).