4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid

C23H23NO6 — CID 69076339

IUPAC4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
SMILESCOc1ccc(NC(=O)C=C(C)c2cc3cccc(OCCCC(=O)O)c3o2)cc1
InChIInChI=1S/C23H23NO6/c1-15(13-21(25)24-17-8-10-18(28-2)11-9-17)20-14-16-5-3-6-19(23(16)30-20)29-12-4-7-22(26)27/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyOCVGLNSAGCWKMD-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.73
Rot. Bonds9

About 4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid

4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid (PubChem CID 69076339) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
PubChem CID69076339
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
SMILESCOc1ccc(NC(=O)C=C(C)c2cc3cccc(OCCCC(=O)O)c3o2)cc1
InChIInChI=1S/C23H23NO6/c1-15(13-21(25)24-17-8-10-18(28-2)11-9-17)20-14-16-5-3-6-19(23(16)30-20)29-12-4-7-22(26)27/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyOCVGLNSAGCWKMD-UHFFFAOYSA-N
XLogP4.73
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate
CID 69072292
4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
CID 69064392
4-[[2-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)-1-benzofuran-7-yl]oxy]butanoic acid
CID 69063657
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
N-[(2S)-3-hydroxy-1-(4-methoxyanilino)-1-oxopropan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 6722862
8-ethoxy-2-imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 19573973
1-(7-prop-2-enoxy-1-benzofuran-2-yl)ethanone
CID 175384005
(Z)-3-(4-methoxyanilino)-N-(4-methoxyphenyl)-5-oxohex-2-enamide
CID 110167930
1-[4-(7-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 30349569
4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid
CID 60782962
(Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid
CID 57454662
7-methoxy-N-[4-(phenylsulfanylmethyl)phenyl]-1-benzofuran-2-carboxamide
CID 92643170

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid?
The IUPAC name of 4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid (CID 69076339) is 4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid is COc1ccc(NC(=O)C=C(C)c2cc3cccc(OCCCC(=O)O)c3o2)cc1.
What is the InChIKey of 4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid?
The InChIKey is OCVGLNSAGCWKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-15(13-21(25)24-17-8-10-18(28-2)11-9-17)20-14-16-5-3-6-19(23(16)30-20)29-12-4-7-22(26)27/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid?
4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid has a molecular weight of 409.44 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid is sourced from PubChem (CID 69076339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).