2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one

C27H22ClN3O3 — CID 58585409

IUPAC2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
SMILESO=C1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C27H22ClN3O3/c28-21-8-10-22(11-9-21)31-27(33)26(25(18-29-31)30-16-14-23(32)15-17-30)34-24-12-6-20(7-13-24)19-4-2-1-3-5-19/h1-13,18H,14-17H2
InChIKeyNJWDSOMTYPCGFR-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.51
Rot. Bonds5

About 2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one

2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one (PubChem CID 58585409) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
PubChem CID58585409
Molecular FormulaC27H22ClN3O3
Molecular Weight471.94 g/mol
Exact Mass471.13
IUPAC Name2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
SMILESO=C1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C27H22ClN3O3/c28-21-8-10-22(11-9-21)31-27(33)26(25(18-29-31)30-16-14-23(32)15-17-30)34-24-12-6-20(7-13-24)19-4-2-1-3-5-19/h1-13,18H,14-17H2
InChIKeyNJWDSOMTYPCGFR-UHFFFAOYSA-N
XLogP5.51
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one (CID 58585409) is 2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one is O=C1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one?
The InChIKey is NJWDSOMTYPCGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c28-21-8-10-22(11-9-21)31-27(33)26(25(18-29-31)30-16-14-23(32)15-17-30)34-24-12-6-20(7-13-24)19-4-2-1-3-5-19/h1-13,18H,14-17H2.
What are the key properties of 2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one?
2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one has a molecular weight of 471.94 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(4-oxopiperidin-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one is sourced from PubChem (CID 58585409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).