6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one

C33H34N2O3 — CID 143692726

IUPAC6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one
SMILESO=c1ccc(C(c2ccccc2)c2ccccc2)nn1CCCCc1cccc(OCC(O)=C2CCC2)c1
InChIInChI=1S/C33H34N2O3/c36-31(26-17-10-18-26)24-38-29-19-9-12-25(23-29)11-7-8-22-35-32(37)21-20-30(34-35)33(27-13-3-1-4-14-27)28-15-5-2-6-16-28/h1-6,9,12-16,19-21,23,33,36H,7-8,10-11,17-18,22,24H2
InChIKeyDIOUZNREYFSWBW-UHFFFAOYSA-N
MW506.65 g/mol
LogP6.82
Rot. Bonds11

About 6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one

6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one (PubChem CID 143692726) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one.

Molecular Properties

Compound Name6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one
PubChem CID143692726
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Name6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one
SMILESO=c1ccc(C(c2ccccc2)c2ccccc2)nn1CCCCc1cccc(OCC(O)=C2CCC2)c1
InChIInChI=1S/C33H34N2O3/c36-31(26-17-10-18-26)24-38-29-19-9-12-25(23-29)11-7-8-22-35-32(37)21-20-30(34-35)33(27-13-3-1-4-14-27)28-15-5-2-6-16-28/h1-6,9,12-16,19-21,23,33,36H,7-8,10-11,17-18,22,24H2
InChIKeyDIOUZNREYFSWBW-UHFFFAOYSA-N
XLogP6.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate
CID 68535459
ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate
CID 59145226
(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid
CID 59145329
ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate
CID 91141404
2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid
CID 10319609
6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol
CID 143692740
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
2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid
CID 10094040
3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid
CID 174769868
[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate
CID 87645085
(2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
CID 68536375

Frequently Asked Questions

What is the IUPAC name of 6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one?
The IUPAC name of 6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one (CID 143692726) is 6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one.
What is the SMILES notation for 6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one?
The canonical SMILES for 6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one is O=c1ccc(C(c2ccccc2)c2ccccc2)nn1CCCCc1cccc(OCC(O)=C2CCC2)c1.
What is the InChIKey of 6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one?
The InChIKey is DIOUZNREYFSWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O3/c36-31(26-17-10-18-26)24-38-29-19-9-12-25(23-29)11-7-8-22-35-32(37)21-20-30(34-35)33(27-13-3-1-4-14-27)28-15-5-2-6-16-28/h1-6,9,12-16,19-21,23,33,36H,7-8,10-11,17-18,22,24H2.
What are the key properties of 6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one?
6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one has a molecular weight of 506.65 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one is sourced from PubChem (CID 143692726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).