5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one

C17H24N2O5 — CID 135997362

IUPAC5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one
SMILESCCCC(=NOCC)C1=C(O)CC(c2cc(C(C)C)no2)OC1=O
InChIInChI=1S/C17H24N2O5/c1-5-7-11(18-22-6-2)16-13(20)9-14(23-17(16)21)15-8-12(10(3)4)19-24-15/h8,10,14,20H,5-7,9H2,1-4H3
InChIKeyKKYUOVULTKDZLM-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.79
Rot. Bonds7

About 5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one

5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one (PubChem CID 135997362) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one
PubChem CID135997362
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one
SMILESCCCC(=NOCC)C1=C(O)CC(c2cc(C(C)C)no2)OC1=O
InChIInChI=1S/C17H24N2O5/c1-5-7-11(18-22-6-2)16-13(20)9-14(23-17(16)21)15-8-12(10(3)4)19-24-15/h8,10,14,20H,5-7,9H2,1-4H3
InChIKeyKKYUOVULTKDZLM-UHFFFAOYSA-N
XLogP3.79
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one?
The IUPAC name of 5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one (CID 135997362) is 5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one?
The canonical SMILES for 5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one is CCCC(=NOCC)C1=C(O)CC(c2cc(C(C)C)no2)OC1=O.
What is the InChIKey of 5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one?
The InChIKey is KKYUOVULTKDZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-5-7-11(18-22-6-2)16-13(20)9-14(23-17(16)21)15-8-12(10(3)4)19-24-15/h8,10,14,20H,5-7,9H2,1-4H3.
What are the key properties of 5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one?
5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one has a molecular weight of 336.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 135997362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).