2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one

C31H28N4O5 — CID 44605368

IUPAC2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one
SMILESCOc1cnn(Cc2ccccc2)c(=O)c1C(O)(c1ccccc1)c1c(OC)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C31H28N4O5/c1-39-25-18-32-34(20-22-12-6-3-7-13-22)29(36)27(25)31(38,24-16-10-5-11-17-24)28-26(40-2)19-33-35(30(28)37)21-23-14-8-4-9-15-23/h3-19,38H,20-21H2,1-2H3
InChIKeySTGPQAHYGREXSE-UHFFFAOYSA-N
MW536.59 g/mol
LogP3.20
Rot. Bonds9

About 2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one

2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one (PubChem CID 44605368) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one
PubChem CID44605368
Molecular FormulaC31H28N4O5
Molecular Weight536.59 g/mol
Exact Mass536.21
IUPAC Name2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one
SMILESCOc1cnn(Cc2ccccc2)c(=O)c1C(O)(c1ccccc1)c1c(OC)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C31H28N4O5/c1-39-25-18-32-34(20-22-12-6-3-7-13-22)29(36)27(25)31(38,24-16-10-5-11-17-24)28-26(40-2)19-33-35(30(28)37)21-23-14-8-4-9-15-23/h3-19,38H,20-21H2,1-2H3
InChIKeySTGPQAHYGREXSE-UHFFFAOYSA-N
XLogP3.20
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one?
The IUPAC name of 2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one (CID 44605368) is 2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one?
The canonical SMILES for 2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one is COc1cnn(Cc2ccccc2)c(=O)c1C(O)(c1ccccc1)c1c(OC)cnn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one?
The InChIKey is STGPQAHYGREXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-39-25-18-32-34(20-22-12-6-3-7-13-22)29(36)27(25)31(38,24-16-10-5-11-17-24)28-26(40-2)19-33-35(30(28)37)21-23-14-8-4-9-15-23/h3-19,38H,20-21H2,1-2H3.
What are the key properties of 2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one?
2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one has a molecular weight of 536.59 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one is sourced from PubChem (CID 44605368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).