2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid

C28H25NO9 — CID 73399781

IUPAC2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)NC(C(=O)O)c4ccccc4)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C28H25NO9/c1-34-20-12-9-17(26(35-2)27(20)36-3)13-22-25(31)19-11-10-18(14-21(19)38-22)37-15-23(30)29-24(28(32)33)16-7-5-4-6-8-16/h4-14,24H,15H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyDRLXJRPHEIHKBI-UHFFFAOYSA-N
MW519.51 g/mol
LogP3.65
Rot. Bonds10

About 2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid

2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid (PubChem CID 73399781) has the molecular formula C28H25NO9 and a molecular weight of 519.51 g/mol. Its IUPAC name is 2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
PubChem CID73399781
Molecular FormulaC28H25NO9
Molecular Weight519.51 g/mol
Exact Mass519.15
IUPAC Name2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)NC(C(=O)O)c4ccccc4)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C28H25NO9/c1-34-20-12-9-17(26(35-2)27(20)36-3)13-22-25(31)19-11-10-18(14-21(19)38-22)37-15-23(30)29-24(28(32)33)16-7-5-4-6-8-16/h4-14,24H,15H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyDRLXJRPHEIHKBI-UHFFFAOYSA-N
XLogP3.65
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid with MolForge

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Related Compounds

(2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 71964375
(2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 71963968
(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)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 71963962
2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838950
N-(2-methoxyethyl)-2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 163091939
4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 4964979
benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3538742
(2S)-2-[[2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 92946923
2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
CID 4967074
2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4966045
(2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 71966758

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid (CID 73399781) is 2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid is COc1ccc(C=C2Oc3cc(OCC(=O)NC(C(=O)O)c4ccccc4)ccc3C2=O)c(OC)c1OC.
What is the InChIKey of 2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid?
The InChIKey is DRLXJRPHEIHKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO9/c1-34-20-12-9-17(26(35-2)27(20)36-3)13-22-25(31)19-11-10-18(14-21(19)38-22)37-15-23(30)29-24(28(32)33)16-7-5-4-6-8-16/h4-14,24H,15H2,1-3H3,(H,29,30)(H,32,33).
What are the key properties of 2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid?
2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid has a molecular weight of 519.51 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 73399781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).