N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide

C23H25NO8 — CID 73399424

IUPACN-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
SMILESCOc1cc(C=C2Oc3cc(OCC(=O)NC(C)CO)ccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C23H25NO8/c1-13(11-25)24-21(26)12-31-15-5-6-16-17(10-15)32-18(22(16)27)7-14-8-19(28-2)23(30-4)20(9-14)29-3/h5-10,13,25H,11-12H2,1-4H3,(H,24,26)
InChIKeyJBNWJKQQRJXENN-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.20
Rot. Bonds9

About N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide

N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide (PubChem CID 73399424) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
PubChem CID73399424
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC NameN-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
SMILESCOc1cc(C=C2Oc3cc(OCC(=O)NC(C)CO)ccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C23H25NO8/c1-13(11-25)24-21(26)12-31-15-5-6-16-17(10-15)32-18(22(16)27)7-14-8-19(28-2)23(30-4)20(9-14)29-3/h5-10,13,25H,11-12H2,1-4H3,(H,24,26)
InChIKeyJBNWJKQQRJXENN-UHFFFAOYSA-N
XLogP2.20
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4835068
(2S)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 7094489
(2S,3S)-2-[[2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 40825985
(2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 71963968
(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 163081336
(2R,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 162960961
(2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 71964375
(2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 40825365
6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266094
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
(2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 71966758
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide (CID 73399424) is N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide is COc1cc(C=C2Oc3cc(OCC(=O)NC(C)CO)ccc3C2=O)cc(OC)c1OC.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide?
The InChIKey is JBNWJKQQRJXENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8/c1-13(11-25)24-21(26)12-31-15-5-6-16-17(10-15)32-18(22(16)27)7-14-8-19(28-2)23(30-4)20(9-14)29-3/h5-10,13,25H,11-12H2,1-4H3,(H,24,26).
What are the key properties of N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide?
N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide has a molecular weight of 443.45 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide is sourced from PubChem (CID 73399424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).