ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide

C15H21NO7 — CID 145115896

IUPACethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide
SMILESCC.CON(C)C(=O)/C=C/c1cccc2c1C(O)(O)C(O)(O)O2
InChIInChI=1S/C13H15NO7.C2H6/c1-14(20-2)10(15)7-6-8-4-3-5-9-11(8)12(16,17)13(18,19)21-9;1-2/h3-7,16-19H,1-2H3;1-2H3/b7-6+;
InChIKeyJHIITIANRLSDHW-UHDJGPCESA-N
MW327.33 g/mol
LogP-0.09
Rot. Bonds3

About ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide

ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide (PubChem CID 145115896) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide.

Molecular Properties

Compound Nameethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide
PubChem CID145115896
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Nameethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide
SMILESCC.CON(C)C(=O)/C=C/c1cccc2c1C(O)(O)C(O)(O)O2
InChIInChI=1S/C13H15NO7.C2H6/c1-14(20-2)10(15)7-6-8-4-3-5-9-11(8)12(16,17)13(18,19)21-9;1-2/h3-7,16-19H,1-2H3;1-2H3/b7-6+;
InChIKeyJHIITIANRLSDHW-UHDJGPCESA-N
XLogP-0.09
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide?
The IUPAC name of ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide (CID 145115896) is ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide.
What is the SMILES notation for ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide?
The canonical SMILES for ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide is CC.CON(C)C(=O)/C=C/c1cccc2c1C(O)(O)C(O)(O)O2.
What is the InChIKey of ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide?
The InChIKey is JHIITIANRLSDHW-UHDJGPCESA-N. The full InChI is InChI=1S/C13H15NO7.C2H6/c1-14(20-2)10(15)7-6-8-4-3-5-9-11(8)12(16,17)13(18,19)21-9;1-2/h3-7,16-19H,1-2H3;1-2H3/b7-6+;.
What are the key properties of ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide?
ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide has a molecular weight of 327.33 g/mol, XLogP of -0.09, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-methoxy-N-methyl-3-(2,2,3,3-tetrahydroxy-1-benzofuran-4-yl)prop-2-enamide is sourced from PubChem (CID 145115896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).