4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one

C35H31FN2O2 — CID 69397883

IUPAC4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one
SMILESCc1nn(CCCc2ccccc2)c(=O)c(C=Cc2cccc(F)c2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C35H31FN2O2/c1-26-34(31-19-8-9-20-33(31)40-25-29-14-6-3-7-15-29)32(22-21-28-16-10-18-30(36)24-28)35(39)38(37-26)23-11-17-27-12-4-2-5-13-27/h2-10,12-16,18-22,24H,11,17,23,25H2,1H3
InChIKeyMRVRHLJLWIXQGD-UHFFFAOYSA-N
MW530.64 g/mol
LogP7.74
Rot. Bonds10

About 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one

4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one (PubChem CID 69397883) has the molecular formula C35H31FN2O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one
PubChem CID69397883
Molecular FormulaC35H31FN2O2
Molecular Weight530.64 g/mol
Exact Mass530.24
IUPAC Name4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one
SMILESCc1nn(CCCc2ccccc2)c(=O)c(C=Cc2cccc(F)c2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C35H31FN2O2/c1-26-34(31-19-8-9-20-33(31)40-25-29-14-6-3-7-15-29)32(22-21-28-16-10-18-30(36)24-28)35(39)38(37-26)23-11-17-27-12-4-2-5-13-27/h2-10,12-16,18-22,24H,11,17,23,25H2,1H3
InChIKeyMRVRHLJLWIXQGD-UHFFFAOYSA-N
XLogP7.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one?
The IUPAC name of 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one (CID 69397883) is 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one is Cc1nn(CCCc2ccccc2)c(=O)c(C=Cc2cccc(F)c2)c1-c1ccccc1OCc1ccccc1.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one?
The InChIKey is MRVRHLJLWIXQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O2/c1-26-34(31-19-8-9-20-33(31)40-25-29-14-6-3-7-15-29)32(22-21-28-16-10-18-30(36)24-28)35(39)38(37-26)23-11-17-27-12-4-2-5-13-27/h2-10,12-16,18-22,24H,11,17,23,25H2,1H3.
What are the key properties of 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one?
4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one has a molecular weight of 530.64 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-(3-phenylpropyl)pyridazin-3-one is sourced from PubChem (CID 69397883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).