4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one

C34H28F2N2O2 — CID 69398271

IUPAC4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
SMILESCc1nn(CCc2ccccc2)c(=O)c(C=Cc2ccc(F)c(F)c2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C34H28F2N2O2/c1-24-33(28-14-8-9-15-32(28)40-23-27-12-6-3-7-13-27)29(18-16-26-17-19-30(35)31(36)22-26)34(39)38(37-24)21-20-25-10-4-2-5-11-25/h2-19,22H,20-21,23H2,1H3
InChIKeyUYSAHPWHAXBVQK-UHFFFAOYSA-N
MW534.61 g/mol
LogP7.49
Rot. Bonds9

About 4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one

4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one (PubChem CID 69398271) has the molecular formula C34H28F2N2O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
PubChem CID69398271
Molecular FormulaC34H28F2N2O2
Molecular Weight534.61 g/mol
Exact Mass534.21
IUPAC Name4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
SMILESCc1nn(CCc2ccccc2)c(=O)c(C=Cc2ccc(F)c(F)c2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C34H28F2N2O2/c1-24-33(28-14-8-9-15-32(28)40-23-27-12-6-3-7-13-27)29(18-16-26-17-19-30(35)31(36)22-26)34(39)38(37-24)21-20-25-10-4-2-5-11-25/h2-19,22H,20-21,23H2,1H3
InChIKeyUYSAHPWHAXBVQK-UHFFFAOYSA-N
XLogP7.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The IUPAC name of 4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one (CID 69398271) is 4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one is Cc1nn(CCc2ccccc2)c(=O)c(C=Cc2ccc(F)c(F)c2)c1-c1ccccc1OCc1ccccc1.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The InChIKey is UYSAHPWHAXBVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N2O2/c1-24-33(28-14-8-9-15-32(28)40-23-27-12-6-3-7-13-27)29(18-16-26-17-19-30(35)31(36)22-26)34(39)38(37-24)21-20-25-10-4-2-5-11-25/h2-19,22H,20-21,23H2,1H3.
What are the key properties of 4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one has a molecular weight of 534.61 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 69398271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).