(E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one

C20H21NO9 — CID 56669926

IUPAC(E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H21NO9/c22-10-17-19(25)20(26)18(24)16(30-17)9-11(23)5-6-12-7-8-15(29-12)13-3-1-2-4-14(13)21(27)28/h1-8,16-20,22,24-26H,9-10H2/b6-5+/t16-,17+,18-,19-,20+/m0/s1
InChIKeyBRLGISGSYWIJIR-YWUQKTNQSA-N
MW419.39 g/mol
LogP0.67
Rot. Bonds7

About (E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one

(E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one (PubChem CID 56669926) has the molecular formula C20H21NO9 and a molecular weight of 419.39 g/mol. Its IUPAC name is (E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
PubChem CID56669926
Molecular FormulaC20H21NO9
Molecular Weight419.39 g/mol
Exact Mass419.12
IUPAC Name(E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H21NO9/c22-10-17-19(25)20(26)18(24)16(30-17)9-11(23)5-6-12-7-8-15(29-12)13-3-1-2-4-14(13)21(27)28/h1-8,16-20,22,24-26H,9-10H2/b6-5+/t16-,17+,18-,19-,20+/m0/s1
InChIKeyBRLGISGSYWIJIR-YWUQKTNQSA-N
XLogP0.67
TPSA163.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one with MolForge

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Related Compounds

1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 874866
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794
N-(2-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 872614
4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile
CID 24508679
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 72688376
(Z)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 820959
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 22299403
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(E)-N-hydroxy-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91678271
(E)-N-(2-methoxyphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244910
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 91675715
(E)-N-(2,5-dichlorophenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244901

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one (CID 56669926) is (E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one is O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one?
The InChIKey is BRLGISGSYWIJIR-YWUQKTNQSA-N. The full InChI is InChI=1S/C20H21NO9/c22-10-17-19(25)20(26)18(24)16(30-17)9-11(23)5-6-12-7-8-15(29-12)13-3-1-2-4-14(13)21(27)28/h1-8,16-20,22,24-26H,9-10H2/b6-5+/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one?
(E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one has a molecular weight of 419.39 g/mol, XLogP of 0.67, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one is sourced from PubChem (CID 56669926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).