2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide

C28H22Cl2N4O3 — CID 127029089

IUPAC2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide
SMILESO=C(CC(c1c(Cl)cccc1Cl)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1
InChIInChI=1S/C28H22Cl2N4O3/c29-20-11-8-12-21(30)25(20)19(17-22(35)18-9-2-1-3-10-18)26(27(36)33-23-13-4-6-15-31-23)28(37)34-24-14-5-7-16-32-24/h1-16,19,26H,17H2,(H,31,33,36)(H,32,34,37)
InChIKeyYJXBXUXQDDLERG-UHFFFAOYSA-N
MW533.42 g/mol
LogP6.03
Rot. Bonds9

About 2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide

2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide (PubChem CID 127029089) has the molecular formula C28H22Cl2N4O3 and a molecular weight of 533.42 g/mol. Its IUPAC name is 2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide.

Molecular Properties

Compound Name2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide
PubChem CID127029089
Molecular FormulaC28H22Cl2N4O3
Molecular Weight533.42 g/mol
Exact Mass532.11
IUPAC Name2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide
SMILESO=C(CC(c1c(Cl)cccc1Cl)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1
InChIInChI=1S/C28H22Cl2N4O3/c29-20-11-8-12-21(30)25(20)19(17-22(35)18-9-2-1-3-10-18)26(27(36)33-23-13-4-6-15-31-23)28(37)34-24-14-5-7-16-32-24/h1-16,19,26H,17H2,(H,31,33,36)(H,32,34,37)
InChIKeyYJXBXUXQDDLERG-UHFFFAOYSA-N
XLogP6.03
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide?
The IUPAC name of 2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide (CID 127029089) is 2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide.
What is the SMILES notation for 2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide?
The canonical SMILES for 2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide is O=C(CC(c1c(Cl)cccc1Cl)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1.
What is the InChIKey of 2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide?
The InChIKey is YJXBXUXQDDLERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O3/c29-20-11-8-12-21(30)25(20)19(17-22(35)18-9-2-1-3-10-18)26(27(36)33-23-13-4-6-15-31-23)28(37)34-24-14-5-7-16-32-24/h1-16,19,26H,17H2,(H,31,33,36)(H,32,34,37).
What are the key properties of 2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide?
2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide has a molecular weight of 533.42 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dichlorophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide is sourced from PubChem (CID 127029089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).