5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one

C20H26ClN3O2 — CID 153358193

IUPAC5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
SMILESCCCCC(CCC)Oc1cccc2c1CN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C20H26ClN3O2/c1-3-5-9-15(7-4-2)26-18-10-6-8-14-12-24(13-16(14)18)17-11-22-23-20(25)19(17)21/h6,8,10-11,15H,3-5,7,9,12-13H2,1-2H3,(H,23,25)
InChIKeyZCWRKYYSMMFNRX-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.68
Rot. Bonds8

About 5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one

5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one (PubChem CID 153358193) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
PubChem CID153358193
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
SMILESCCCCC(CCC)Oc1cccc2c1CN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C20H26ClN3O2/c1-3-5-9-15(7-4-2)26-18-10-6-8-14-12-24(13-16(14)18)17-11-22-23-20(25)19(17)21/h6,8,10-11,15H,3-5,7,9,12-13H2,1-2H3,(H,23,25)
InChIKeyZCWRKYYSMMFNRX-UHFFFAOYSA-N
XLogP4.68
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one (CID 153358193) is 5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one is CCCCC(CCC)Oc1cccc2c1CN(c1cn[nH]c(=O)c1Cl)C2.
What is the InChIKey of 5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one?
The InChIKey is ZCWRKYYSMMFNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-3-5-9-15(7-4-2)26-18-10-6-8-14-12-24(13-16(14)18)17-11-22-23-20(25)19(17)21/h6,8,10-11,15H,3-5,7,9,12-13H2,1-2H3,(H,23,25).
What are the key properties of 5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one?
5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one has a molecular weight of 375.90 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 153358193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).