3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one

C13H13NO4 — CID 135421539

IUPAC3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one
SMILESCOc1ccc(/N=C(\C)C2=C(O)COC2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8(12-11(15)7-18-13(12)16)14-9-3-5-10(17-2)6-4-9/h3-6,15H,7H2,1-2H3/b14-8+
InChIKeyXPBOKDGFBBVDMU-RIYZIHGNSA-N
MW247.25 g/mol
LogP2.16
Rot. Bonds3

About 3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one

3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one (PubChem CID 135421539) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one
PubChem CID135421539
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one
SMILESCOc1ccc(/N=C(\C)C2=C(O)COC2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8(12-11(15)7-18-13(12)16)14-9-3-5-10(17-2)6-4-9/h3-6,15H,7H2,1-2H3/b14-8+
InChIKeyXPBOKDGFBBVDMU-RIYZIHGNSA-N
XLogP2.16
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one?
The IUPAC name of 3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one (CID 135421539) is 3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one is COc1ccc(/N=C(\C)C2=C(O)COC2=O)cc1.
What is the InChIKey of 3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one?
The InChIKey is XPBOKDGFBBVDMU-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(12-11(15)7-18-13(12)16)14-9-3-5-10(17-2)6-4-9/h3-6,15H,7H2,1-2H3/b14-8+.
What are the key properties of 3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one?
3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one has a molecular weight of 247.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-2H-furan-5-one is sourced from PubChem (CID 135421539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).