6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one

C25H24N2O3 — CID 59259119

IUPAC6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one
SMILESC#CCOc1ccc(NCc2cccc(=O)[nH]2)c(C(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C25H24N2O3/c1-4-14-30-21-12-13-23(26-16-20-6-5-7-24(28)27-20)22(15-21)25(29)19-10-8-18(9-11-19)17(2)3/h1,5-13,15,17,26H,14,16H2,2-3H3,(H,27,28)
InChIKeyGGLBICFNYSMLPJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.35
Rot. Bonds8

About 6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one

6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one (PubChem CID 59259119) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one
PubChem CID59259119
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one
SMILESC#CCOc1ccc(NCc2cccc(=O)[nH]2)c(C(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C25H24N2O3/c1-4-14-30-21-12-13-23(26-16-20-6-5-7-24(28)27-20)22(15-21)25(29)19-10-8-18(9-11-19)17(2)3/h1,5-13,15,17,26H,14,16H2,2-3H3,(H,27,28)
InChIKeyGGLBICFNYSMLPJ-UHFFFAOYSA-N
XLogP4.35
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one?
The IUPAC name of 6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one (CID 59259119) is 6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one?
The canonical SMILES for 6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one is C#CCOc1ccc(NCc2cccc(=O)[nH]2)c(C(=O)c2ccc(C(C)C)cc2)c1.
What is the InChIKey of 6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one?
The InChIKey is GGLBICFNYSMLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-4-14-30-21-12-13-23(26-16-20-6-5-7-24(28)27-20)22(15-21)25(29)19-10-8-18(9-11-19)17(2)3/h1,5-13,15,17,26H,14,16H2,2-3H3,(H,27,28).
What are the key properties of 6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one?
6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one has a molecular weight of 400.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 59259119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).