2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid

C28H26N2O4 — CID 68982071

IUPAC2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H26N2O4/c31-25-18-23(15-7-9-20-10-8-16-24(17-20)34-19-26(32)33)28(30-29-25)27(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-6,8,10-14,16-18,27H,7,9,15,19H2,(H,29,31)(H,32,33)
InChIKeyOLNLEWQGNQYQDV-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.59
Rot. Bonds10

About 2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid

2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid (PubChem CID 68982071) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid
PubChem CID68982071
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H26N2O4/c31-25-18-23(15-7-9-20-10-8-16-24(17-20)34-19-26(32)33)28(30-29-25)27(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-6,8,10-14,16-18,27H,7,9,15,19H2,(H,29,31)(H,32,33)
InChIKeyOLNLEWQGNQYQDV-UHFFFAOYSA-N
XLogP4.59
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid
CID 68980712
3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid
CID 91608665
4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid
CID 68982209
2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719111
2-[3-[3-(2-hydroxy-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719095
2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid
CID 10319609
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126
2-[3-(4-trityloxybutyl)phenoxy]acetic acid
CID 21221283

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid (CID 68982071) is 2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCCc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid?
The InChIKey is OLNLEWQGNQYQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c31-25-18-23(15-7-9-20-10-8-16-24(17-20)34-19-26(32)33)28(30-29-25)27(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-6,8,10-14,16-18,27H,7,9,15,19H2,(H,29,31)(H,32,33).
What are the key properties of 2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid?
2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid has a molecular weight of 454.53 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid is sourced from PubChem (CID 68982071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).