2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

C21H23NO8 — CID 41087886

IUPAC2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)C[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc(OC)c1OC
InChIInChI=1S/C21H23NO8/c1-25-13-7-6-12-14(30-21(24)18(12)20(13)29-5)10-17(23)22-11-8-15(26-2)19(28-4)16(9-11)27-3/h6-9,14H,10H2,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeyGJPPCACEDPABJC-AWEZNQCLSA-N
MW417.41 g/mol
LogP2.97
Rot. Bonds8

About 2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 41087886) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID41087886
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)C[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc(OC)c1OC
InChIInChI=1S/C21H23NO8/c1-25-13-7-6-12-14(30-21(24)18(12)20(13)29-5)10-17(23)22-11-8-15(26-2)19(28-4)16(9-11)27-3/h6-9,14H,10H2,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeyGJPPCACEDPABJC-AWEZNQCLSA-N
XLogP2.97
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzamide
CID 99987333
ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
CID 40918823
2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid
CID 91640584
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[3-(1,2,4-triazol-4-yl)phenyl]acetamide
CID 91639882
2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid
CID 91638281
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]acetamide
CID 86207096
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 91640902
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]acetamide
CID 91638722
2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid
CID 91640884
(3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 92907509
3-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 19616095

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 41087886) is 2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)C[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc(OC)c1OC.
What is the InChIKey of 2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is GJPPCACEDPABJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23NO8/c1-25-13-7-6-12-14(30-21(24)18(12)20(13)29-5)10-17(23)22-11-8-15(26-2)19(28-4)16(9-11)27-3/h6-9,14H,10H2,1-5H3,(H,22,23)/t14-/m0/s1.
What are the key properties of 2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 417.41 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 41087886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).