5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one

C23H21ClN2O3 — CID 50904501

IUPAC5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(-c3ccc(C4=CCCCC4)cc3)c2=O)cc1
InChIInChI=1S/C23H21ClN2O3/c1-28-19-11-13-20(14-12-19)29-22-21(24)15-25-26(23(22)27)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h5,7-15H,2-4,6H2,1H3
InChIKeyYSFFHWDYZJBJLQ-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.64
Rot. Bonds5

About 5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one

5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one (PubChem CID 50904501) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one
PubChem CID50904501
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(-c3ccc(C4=CCCCC4)cc3)c2=O)cc1
InChIInChI=1S/C23H21ClN2O3/c1-28-19-11-13-20(14-12-19)29-22-21(24)15-25-26(23(22)27)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h5,7-15H,2-4,6H2,1H3
InChIKeyYSFFHWDYZJBJLQ-UHFFFAOYSA-N
XLogP5.64
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one?
The IUPAC name of 5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one (CID 50904501) is 5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one?
The canonical SMILES for 5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one is COc1ccc(Oc2c(Cl)cnn(-c3ccc(C4=CCCCC4)cc3)c2=O)cc1.
What is the InChIKey of 5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one?
The InChIKey is YSFFHWDYZJBJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-28-19-11-13-20(14-12-19)29-22-21(24)15-25-26(23(22)27)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h5,7-15H,2-4,6H2,1H3.
What are the key properties of 5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one?
5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one has a molecular weight of 408.89 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(cyclohexen-1-yl)phenyl]-4-(4-methoxyphenoxy)pyridazin-3-one is sourced from PubChem (CID 50904501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).