3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid

C29H28N2O3 — CID 91608665

IUPAC3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CCCc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H28N2O3/c32-26-20-25(16-8-11-21-9-7-10-22(19-21)17-18-27(33)34)29(31-30-26)28(23-12-3-1-4-13-23)24-14-5-2-6-15-24/h1-7,9-10,12-15,19-20,28H,8,11,16-18H2,(H,30,32)(H,33,34)
InChIKeyHGMXEMMYHILGAQ-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.14
Rot. Bonds10

About 3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid

3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid (PubChem CID 91608665) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid
PubChem CID91608665
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CCCc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H28N2O3/c32-26-20-25(16-8-11-21-9-7-10-22(19-21)17-18-27(33)34)29(31-30-26)28(23-12-3-1-4-13-23)24-14-5-2-6-15-24/h1-7,9-10,12-15,19-20,28H,8,11,16-18H2,(H,30,32)(H,33,34)
InChIKeyHGMXEMMYHILGAQ-UHFFFAOYSA-N
XLogP5.14
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid
CID 68982071
(2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid
CID 68980712
4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid
CID 68982209
3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid
CID 66516947
4-[3-(1-methoxyethyl)phenyl]butanoic acid
CID 117108370
3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid
CID 68719445
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
lanthanum;3-phenylpropanoic acid
CID 174887955
4-[3-[(benzylamino)methyl]phenyl]butanoic acid
CID 70047814
3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
CID 14375
3-[3-(5-fluoro-2-pyridinyl)phenyl]propanoic acid
CID 166387567

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid (CID 91608665) is 3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid is O=C(O)CCc1cccc(CCCc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid?
The InChIKey is HGMXEMMYHILGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c32-26-20-25(16-8-11-21-9-7-10-22(19-21)17-18-27(33)34)29(31-30-26)28(23-12-3-1-4-13-23)24-14-5-2-6-15-24/h1-7,9-10,12-15,19-20,28H,8,11,16-18H2,(H,30,32)(H,33,34).
What are the key properties of 3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid?
3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid has a molecular weight of 452.55 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid is sourced from PubChem (CID 91608665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).