2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid

C19H16N2O8 — CID 4838978

IUPAC2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)COc1ccc2c(c1)OC(=Cc1ccco1)C2=O
InChIInChI=1S/C19H16N2O8/c22-16(21-9-18(24)25)8-20-17(23)10-28-12-3-4-13-14(6-12)29-15(19(13)26)7-11-2-1-5-27-11/h1-7H,8-10H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyMDKUUCCMJQIQAD-UHFFFAOYSA-N
MW400.34 g/mol
LogP0.59
Rot. Bonds8

About 2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 4838978) has the molecular formula C19H16N2O8 and a molecular weight of 400.34 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
PubChem CID4838978
Molecular FormulaC19H16N2O8
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC Name2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)COc1ccc2c(c1)OC(=Cc1ccco1)C2=O
InChIInChI=1S/C19H16N2O8/c22-16(21-9-18(24)25)8-20-17(23)10-28-12-3-4-13-14(6-12)29-15(19(13)26)7-11-2-1-5-27-11/h1-7H,8-10H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyMDKUUCCMJQIQAD-UHFFFAOYSA-N
XLogP0.59
TPSA144.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838471
2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838950
methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate
CID 4973742
2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid
CID 4965203
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5009227
6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one
CID 4911833
ethyl (2S)-2-[[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2010044
6-[(2,4-dichlorophenyl)methoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one
CID 4301939
[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 943647
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 908039
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4243412
6-[(2-chloro-6-fluorophenyl)methoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one
CID 3984075

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid (CID 4838978) is 2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)COc1ccc2c(c1)OC(=Cc1ccco1)C2=O.
What is the InChIKey of 2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is MDKUUCCMJQIQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O8/c22-16(21-9-18(24)25)8-20-17(23)10-28-12-3-4-13-14(6-12)29-15(19(13)26)7-11-2-1-5-27-11/h1-7H,8-10H2,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 400.34 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 4838978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).