3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one

C30H30ClN5O2 — CID 46947320

IUPAC3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one
SMILESCCOc1ccc(-c2cc(N3CCN(C)CC3)n(-c3ccccc3)c(=O)c2/N=N/c2ccccc2Cl)cc1
InChIInChI=1S/C30H30ClN5O2/c1-3-38-24-15-13-22(14-16-24)25-21-28(35-19-17-34(2)18-20-35)36(23-9-5-4-6-10-23)30(37)29(25)33-32-27-12-8-7-11-26(27)31/h4-16,21H,3,17-20H2,1-2H3/b33-32+
InChIKeySZFZBXGVLNKIKA-ULIFNZDWSA-N
MW528.06 g/mol
LogP6.72
Rot. Bonds7

About 3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one

3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one (PubChem CID 46947320) has the molecular formula C30H30ClN5O2 and a molecular weight of 528.06 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one
PubChem CID46947320
Molecular FormulaC30H30ClN5O2
Molecular Weight528.06 g/mol
Exact Mass527.21
IUPAC Name3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one
SMILESCCOc1ccc(-c2cc(N3CCN(C)CC3)n(-c3ccccc3)c(=O)c2/N=N/c2ccccc2Cl)cc1
InChIInChI=1S/C30H30ClN5O2/c1-3-38-24-15-13-22(14-16-24)25-21-28(35-19-17-34(2)18-20-35)36(23-9-5-4-6-10-23)30(37)29(25)33-32-27-12-8-7-11-26(27)31/h4-16,21H,3,17-20H2,1-2H3/b33-32+
InChIKeySZFZBXGVLNKIKA-ULIFNZDWSA-N
XLogP6.72
TPSA62.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.06
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one?
The IUPAC name of 3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one (CID 46947320) is 3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one.
What is the SMILES notation for 3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one?
The canonical SMILES for 3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one is CCOc1ccc(-c2cc(N3CCN(C)CC3)n(-c3ccccc3)c(=O)c2/N=N/c2ccccc2Cl)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one?
The InChIKey is SZFZBXGVLNKIKA-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H30ClN5O2/c1-3-38-24-15-13-22(14-16-24)25-21-28(35-19-17-34(2)18-20-35)36(23-9-5-4-6-10-23)30(37)29(25)33-32-27-12-8-7-11-26(27)31/h4-16,21H,3,17-20H2,1-2H3/b33-32+.
What are the key properties of 3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one?
3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one has a molecular weight of 528.06 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)diazenyl]-4-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyridin-2-one is sourced from PubChem (CID 46947320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).