2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one

C37H31FN2O4 — CID 69398978

IUPAC2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
SMILESCc1nn(C(Cc2ccccc2)C2=COCO2)c(=O)c(C=Cc2cccc(F)c2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C37H31FN2O4/c1-26-36(31-17-8-9-18-34(31)43-23-29-13-6-3-7-14-29)32(20-19-28-15-10-16-30(38)21-28)37(41)40(39-26)33(35-24-42-25-44-35)22-27-11-4-2-5-12-27/h2-21,24,33H,22-23,25H2,1H3
InChIKeyHYFXAGTVNFEABH-UHFFFAOYSA-N
MW586.66 g/mol
LogP7.74
Rot. Bonds10

About 2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one

2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one (PubChem CID 69398978) has the molecular formula C37H31FN2O4 and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
PubChem CID69398978
Molecular FormulaC37H31FN2O4
Molecular Weight586.66 g/mol
Exact Mass586.23
IUPAC Name2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
SMILESCc1nn(C(Cc2ccccc2)C2=COCO2)c(=O)c(C=Cc2cccc(F)c2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C37H31FN2O4/c1-26-36(31-17-8-9-18-34(31)43-23-29-13-6-3-7-14-29)32(20-19-28-15-10-16-30(38)21-28)37(41)40(39-26)33(35-24-42-25-44-35)22-27-11-4-2-5-12-27/h2-21,24,33H,22-23,25H2,1H3
InChIKeyHYFXAGTVNFEABH-UHFFFAOYSA-N
XLogP7.74
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398386
4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398271
4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one
CID 69399320
2-[(3-methoxyphenyl)methyl]-6-methyl-4-(2-phenylethenyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398374
5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one
CID 69398992
5-[(E)-2-(3-fluorophenyl)ethenyl]-4-(2-methoxyphenyl)-3-methyl-1H-pyridazin-6-one
CID 69399403
2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398015
6-methyl-2-(1-phenylethyl)-4-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69401349
2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69399319
[2-[(3-fluorophenyl)methoxy]phenyl]methylidenehydrazine
CID 168529846
3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one
CID 69398240
1-[4-fluoro-2-(2-phenylmethoxyphenyl)phenyl]ethanone
CID 172649387

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one (CID 69398978) is 2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one is Cc1nn(C(Cc2ccccc2)C2=COCO2)c(=O)c(C=Cc2cccc(F)c2)c1-c1ccccc1OCc1ccccc1.
What is the InChIKey of 2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The InChIKey is HYFXAGTVNFEABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN2O4/c1-26-36(31-17-8-9-18-34(31)43-23-29-13-6-3-7-14-29)32(20-19-28-15-10-16-30(38)21-28)37(41)40(39-26)33(35-24-42-25-44-35)22-27-11-4-2-5-12-27/h2-21,24,33H,22-23,25H2,1H3.
What are the key properties of 2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one has a molecular weight of 586.66 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 69398978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).