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

C24H25NO9 — CID 4964979

IUPAC4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)NCCCC(=O)O)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C24H25NO9/c1-30-17-9-6-14(23(31-2)24(17)32-3)11-19-22(29)16-8-7-15(12-18(16)34-19)33-13-20(26)25-10-4-5-21(27)28/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyWTPOTUSQDKMHBK-UHFFFAOYSA-N
MW471.46 g/mol
LogP2.69
Rot. Bonds11

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

4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid (PubChem CID 4964979) has the molecular formula C24H25NO9 and a molecular weight of 471.46 g/mol. Its IUPAC name is 4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
PubChem CID4964979
Molecular FormulaC24H25NO9
Molecular Weight471.46 g/mol
Exact Mass471.15
IUPAC Name4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)NCCCC(=O)O)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C24H25NO9/c1-30-17-9-6-14(23(31-2)24(17)32-3)11-19-22(29)16-8-7-15(12-18(16)34-19)33-13-20(26)25-10-4-5-21(27)28/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyWTPOTUSQDKMHBK-UHFFFAOYSA-N
XLogP2.69
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 163091939
2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838950
(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
2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 73399781
(2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 71963962
6-ethoxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3721426
2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838471
benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3538742
2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 6532887
2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid
CID 110207484
N-(2,4-dimethoxyphenyl)-2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 4908567

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid (CID 4964979) is 4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid is COc1ccc(C=C2Oc3cc(OCC(=O)NCCCC(=O)O)ccc3C2=O)c(OC)c1OC.
What is the InChIKey of 4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid?
The InChIKey is WTPOTUSQDKMHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO9/c1-30-17-9-6-14(23(31-2)24(17)32-3)11-19-22(29)16-8-7-15(12-18(16)34-19)33-13-20(26)25-10-4-5-21(27)28/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid?
4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid has a molecular weight of 471.46 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid is sourced from PubChem (CID 4964979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).