5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one

C25H25BrN2O2 — CID 58043283

IUPAC5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one
SMILESCc1ccccc1C(C/C(=N\O)c1ccc(=O)n(CC2CC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C25H25BrN2O2/c1-17-4-2-3-5-22(17)23(19-8-11-21(26)12-9-19)14-24(27-30)20-10-13-25(29)28(16-20)15-18-6-7-18/h2-5,8-13,16,18,23,30H,6-7,14-15H2,1H3/b27-24+
InChIKeyZWJBBKCOGDXVCW-SOYKGTTHSA-N
MW465.39 g/mol
LogP5.73
Rot. Bonds7

About 5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one

5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one (PubChem CID 58043283) has the molecular formula C25H25BrN2O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is 5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one
PubChem CID58043283
Molecular FormulaC25H25BrN2O2
Molecular Weight465.39 g/mol
Exact Mass464.11
IUPAC Name5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one
SMILESCc1ccccc1C(C/C(=N\O)c1ccc(=O)n(CC2CC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C25H25BrN2O2/c1-17-4-2-3-5-22(17)23(19-8-11-21(26)12-9-19)14-24(27-30)20-10-13-25(29)28(16-20)15-18-6-7-18/h2-5,8-13,16,18,23,30H,6-7,14-15H2,1H3/b27-24+
InChIKeyZWJBBKCOGDXVCW-SOYKGTTHSA-N
XLogP5.73
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one?
The IUPAC name of 5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one (CID 58043283) is 5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one.
What is the SMILES notation for 5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one?
The canonical SMILES for 5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one is Cc1ccccc1C(C/C(=N\O)c1ccc(=O)n(CC2CC2)c1)c1ccc(Br)cc1.
What is the InChIKey of 5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one?
The InChIKey is ZWJBBKCOGDXVCW-SOYKGTTHSA-N. The full InChI is InChI=1S/C25H25BrN2O2/c1-17-4-2-3-5-22(17)23(19-8-11-21(26)12-9-19)14-24(27-30)20-10-13-25(29)28(16-20)15-18-6-7-18/h2-5,8-13,16,18,23,30H,6-7,14-15H2,1H3/b27-24+.
What are the key properties of 5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one?
5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one has a molecular weight of 465.39 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one is sourced from PubChem (CID 58043283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).