4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide

C22H25NO6 — CID 123190401

IUPAC4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
SMILESCc1ccc(C=Cc2ccc(C(=O)NC3OC(CO)C(O)C(O)C3O)cc2)cc1
InChIInChI=1S/C22H25NO6/c1-13-2-4-14(5-3-13)6-7-15-8-10-16(11-9-15)21(28)23-22-20(27)19(26)18(25)17(12-24)29-22/h2-11,17-20,22,24-27H,12H2,1H3,(H,23,28)
InChIKeyOJQPLHARZYAHOK-UHFFFAOYSA-N
MW399.44 g/mol
LogP0.70
Rot. Bonds5

About 4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide

4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide (PubChem CID 123190401) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
PubChem CID123190401
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
SMILESCc1ccc(C=Cc2ccc(C(=O)NC3OC(CO)C(O)C(O)C3O)cc2)cc1
InChIInChI=1S/C22H25NO6/c1-13-2-4-14(5-3-13)6-7-15-8-10-16(11-9-15)21(28)23-22-20(27)19(26)18(25)17(12-24)29-22/h2-11,17-20,22,24-27H,12H2,1H3,(H,23,28)
InChIKeyOJQPLHARZYAHOK-UHFFFAOYSA-N
XLogP0.70
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
4-sulfamoyl-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164625566
4-sulfamoyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164613293
4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 161428676
4-methoxy-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide
CID 57391667
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-ethenylbenzamide
CID 101076408
N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 118715887
2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid
CID 72999131
5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
CID 102255185
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide
CID 118710061
(2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11813285

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide?
The IUPAC name of 4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide (CID 123190401) is 4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide.
What is the SMILES notation for 4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide?
The canonical SMILES for 4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide is Cc1ccc(C=Cc2ccc(C(=O)NC3OC(CO)C(O)C(O)C3O)cc2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide?
The InChIKey is OJQPLHARZYAHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-13-2-4-14(5-3-13)6-7-15-8-10-16(11-9-15)21(28)23-22-20(27)19(26)18(25)17(12-24)29-22/h2-11,17-20,22,24-27H,12H2,1H3,(H,23,28).
What are the key properties of 4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide?
4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide has a molecular weight of 399.44 g/mol, XLogP of 0.70, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide is sourced from PubChem (CID 123190401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).