1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one

C29H22N2O3 — CID 11991644

IUPAC1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one
SMILESO=c1c(Oc2ccccc2)nn(Cc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H22N2O3/c32-27-26(23-15-7-2-8-16-23)29(34-25-19-11-4-12-20-25)31(21-22-13-5-1-6-14-22)30-28(27)33-24-17-9-3-10-18-24/h1-20H,21H2
InChIKeyUHHYTJFUBASOLQ-UHFFFAOYSA-N
MW446.51 g/mol
LogP6.54
Rot. Bonds7

About 1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one

1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one (PubChem CID 11991644) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one.

Molecular Properties

Compound Name1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one
PubChem CID11991644
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one
SMILESO=c1c(Oc2ccccc2)nn(Cc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H22N2O3/c32-27-26(23-15-7-2-8-16-23)29(34-25-19-11-4-12-20-25)31(21-22-13-5-1-6-14-22)30-28(27)33-24-17-9-3-10-18-24/h1-20H,21H2
InChIKeyUHHYTJFUBASOLQ-UHFFFAOYSA-N
XLogP6.54
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one
CID 118977463
1-benzyl-3-(1-benzyl-5-phenylpyrazol-3-yl)-5-phenylpyrazole
CID 84820888
2,5-diphenoxy-1,3,4-triphenylpyrrole
CID 134490293
2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one
CID 157383647
[1-benzyl-5-(3-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82072444
1-benzyl-4-phenoxypyrazole-5-carboxylic acid
CID 117232582
9-benzyl-6-phenoxy-7H-purin-8-one
CID 141247328
[1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate
CID 22769263
2-benzyl-4-methyl-6-phenyl-1,2,4-triazine-3,5-dione
CID 171781819
7-benzyl-9-methyl-6-phenoxypurin-8-one
CID 73293008
2-benzyl-5-phenylpyridazin-3-one
CID 71418083
6-phenoxy-2-[[3-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 141268428

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one?
The IUPAC name of 1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one (CID 11991644) is 1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one.
What is the SMILES notation for 1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one?
The canonical SMILES for 1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one is O=c1c(Oc2ccccc2)nn(Cc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one?
The InChIKey is UHHYTJFUBASOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c32-27-26(23-15-7-2-8-16-23)29(34-25-19-11-4-12-20-25)31(21-22-13-5-1-6-14-22)30-28(27)33-24-17-9-3-10-18-24/h1-20H,21H2.
What are the key properties of 1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one?
1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one has a molecular weight of 446.51 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,6-diphenoxy-5-phenylpyridazin-4-one is sourced from PubChem (CID 11991644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).