4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid

C26H24N4O6 — CID 118586065

IUPAC4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
SMILESN#CCCCCOc1ccc2oc(C(=O)CC(CCn3nnc4ccccc4c3=O)C(=O)O)cc2c1
InChIInChI=1S/C26H24N4O6/c27-11-4-1-5-13-35-19-8-9-23-18(14-19)16-24(36-23)22(31)15-17(26(33)34)10-12-30-25(32)20-6-2-3-7-21(20)28-29-30/h2-3,6-9,14,16-17H,1,4-5,10,12-13,15H2,(H,33,34)
InChIKeyRZNLBIBIZHLZEJ-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.97
Rot. Bonds12

About 4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid

4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid (PubChem CID 118586065) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is 4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid.

Molecular Properties

Compound Name4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
PubChem CID118586065
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Name4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
SMILESN#CCCCCOc1ccc2oc(C(=O)CC(CCn3nnc4ccccc4c3=O)C(=O)O)cc2c1
InChIInChI=1S/C26H24N4O6/c27-11-4-1-5-13-35-19-8-9-23-18(14-19)16-24(36-23)22(31)15-17(26(33)34)10-12-30-25(32)20-6-2-3-7-21(20)28-29-30/h2-3,6-9,14,16-17H,1,4-5,10,12-13,15H2,(H,33,34)
InChIKeyRZNLBIBIZHLZEJ-UHFFFAOYSA-N
XLogP3.97
TPSA148.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-(oxan-4-yl)ethoxy]-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118586055
4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118585846
(2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid
CID 144974501
2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
CID 129072092
4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118585964
ditert-butyl 2-[2-[5-[2-(4-chlorophenyl)ethoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate
CID 118586130
2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid
CID 123583418
4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118585916
ditert-butyl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-(6-phenylmethoxy-1-benzofuran-2-yl)ethyl]propanedioate
CID 118585936
4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile
CID 47038218
ditert-butyl 2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate
CID 118585921
3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
CID 2714405

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?
The IUPAC name of 4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid (CID 118586065) is 4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid.
What is the SMILES notation for 4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?
The canonical SMILES for 4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid is N#CCCCCOc1ccc2oc(C(=O)CC(CCn3nnc4ccccc4c3=O)C(=O)O)cc2c1.
What is the InChIKey of 4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?
The InChIKey is RZNLBIBIZHLZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6/c27-11-4-1-5-13-35-19-8-9-23-18(14-19)16-24(36-23)22(31)15-17(26(33)34)10-12-30-25(32)20-6-2-3-7-21(20)28-29-30/h2-3,6-9,14,16-17H,1,4-5,10,12-13,15H2,(H,33,34).
What are the key properties of 4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?
4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid has a molecular weight of 488.50 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid is sourced from PubChem (CID 118586065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).