6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one

C34H30N2O2 — CID 69398386

IUPAC6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
SMILESCc1nn(C(C)c2ccccc2)c(=O)c(/C=C/c2ccccc2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C34H30N2O2/c1-25-33(30-20-12-13-21-32(30)38-24-28-16-8-4-9-17-28)31(23-22-27-14-6-3-7-15-27)34(37)36(35-25)26(2)29-18-10-5-11-19-29/h3-23,26H,24H2,1-2H3/b23-22+
InChIKeyOPCJMBMJYRFMGT-GHVJWSGMSA-N
MW498.63 g/mol
LogP7.58
Rot. Bonds8

About 6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one

6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one (PubChem CID 69398386) has the molecular formula C34H30N2O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
PubChem CID69398386
Molecular FormulaC34H30N2O2
Molecular Weight498.63 g/mol
Exact Mass498.23
IUPAC Name6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
SMILESCc1nn(C(C)c2ccccc2)c(=O)c(/C=C/c2ccccc2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C34H30N2O2/c1-25-33(30-20-12-13-21-32(30)38-24-28-16-8-4-9-17-28)31(23-22-27-14-6-3-7-15-27)34(37)36(35-25)26(2)29-18-10-5-11-19-29/h3-23,26H,24H2,1-2H3/b23-22+
InChIKeyOPCJMBMJYRFMGT-GHVJWSGMSA-N
XLogP7.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The IUPAC name of 6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one (CID 69398386) is 6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one is Cc1nn(C(C)c2ccccc2)c(=O)c(/C=C/c2ccccc2)c1-c1ccccc1OCc1ccccc1.
What is the InChIKey of 6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The InChIKey is OPCJMBMJYRFMGT-GHVJWSGMSA-N. The full InChI is InChI=1S/C34H30N2O2/c1-25-33(30-20-12-13-21-32(30)38-24-28-16-8-4-9-17-28)31(23-22-27-14-6-3-7-15-27)34(37)36(35-25)26(2)29-18-10-5-11-19-29/h3-23,26H,24H2,1-2H3/b23-22+.
What are the key properties of 6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one has a molecular weight of 498.63 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 69398386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).