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

C20H23NO7 — CID 69064392

IUPAC4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
SMILESCCOC(=O)CNC(=O)C=C(C)c1cc2cccc(OCCCC(=O)O)c2o1
InChIInChI=1S/C20H23NO7/c1-3-26-19(25)12-21-17(22)10-13(2)16-11-14-6-4-7-15(20(14)28-16)27-9-5-8-18(23)24/h4,6-7,10-11H,3,5,8-9,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYPSCXHSNMIRZSU-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.76
Rot. Bonds10

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

4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid (PubChem CID 69064392) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
PubChem CID69064392
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
SMILESCCOC(=O)CNC(=O)C=C(C)c1cc2cccc(OCCCC(=O)O)c2o1
InChIInChI=1S/C20H23NO7/c1-3-26-19(25)12-21-17(22)10-13(2)16-11-14-6-4-7-15(20(14)28-16)27-9-5-8-18(23)24/h4,6-7,10-11H,3,5,8-9,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYPSCXHSNMIRZSU-UHFFFAOYSA-N
XLogP2.76
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid with MolForge

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Related Compounds

4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
CID 69076339
ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate
CID 69072292
4-[[2-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)-1-benzofuran-7-yl]oxy]butanoic acid
CID 69063657
ethyl 2-(6-naphthalen-1-yloxyhexanoylamino)acetate
CID 122182969
ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
CID 11792012
1-(7-prop-2-enoxy-1-benzofuran-2-yl)ethanone
CID 175384005
ethyl (E)-3-[4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-7-(4-ethoxy-4-oxobutoxy)-1-benzofuran-2-yl]but-2-enoate
CID 11752373
bis[7-[2-(diethylamino)ethoxy]-1-benzofuran-2-yl]methanone
CID 13393488
(Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid
CID 57454662
7-ethoxy-N-naphthalen-1-yl-1-benzofuran-2-carboxamide
CID 40888860
bis[7-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone
CID 13455063
(Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid
CID 67497628

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid?
The IUPAC name of 4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid (CID 69064392) is 4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid is CCOC(=O)CNC(=O)C=C(C)c1cc2cccc(OCCCC(=O)O)c2o1.
What is the InChIKey of 4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid?
The InChIKey is YPSCXHSNMIRZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-3-26-19(25)12-21-17(22)10-13(2)16-11-14-6-4-7-15(20(14)28-16)27-9-5-8-18(23)24/h4,6-7,10-11H,3,5,8-9,12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid?
4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid has a molecular weight of 389.40 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid is sourced from PubChem (CID 69064392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).