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

C28H29N3O7 — CID 118586055

IUPAC4-[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
SMILESO=C(CC(CCn1nnc2ccccc2c1=O)C(=O)O)c1cc2cc(OCCC3CCOCC3)ccc2o1
InChIInChI=1S/C28H29N3O7/c32-24(16-19(28(34)35)7-11-31-27(33)22-3-1-2-4-23(22)29-30-31)26-17-20-15-21(5-6-25(20)38-26)37-14-10-18-8-12-36-13-9-18/h1-6,15,17-19H,7-14,16H2,(H,34,35)
InChIKeyABALCDVKKWPORF-UHFFFAOYSA-N
MW519.55 g/mol
LogP4.10
Rot. Bonds11

About 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

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 (PubChem CID 118586055) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118586055
Molecular FormulaC28H29N3O7
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name4-[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
SMILESO=C(CC(CCn1nnc2ccccc2c1=O)C(=O)O)c1cc2cc(OCCC3CCOCC3)ccc2o1
InChIInChI=1S/C28H29N3O7/c32-24(16-19(28(34)35)7-11-31-27(33)22-3-1-2-4-23(22)29-30-31)26-17-20-15-21(5-6-25(20)38-26)37-14-10-18-8-12-36-13-9-18/h1-6,15,17-19H,7-14,16H2,(H,34,35)
InChIKeyABALCDVKKWPORF-UHFFFAOYSA-N
XLogP4.10
TPSA133.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
CID 118585988
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
(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-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid
CID 118425965
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
ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate
CID 118585982
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
2-[4-[2-(oxan-4-yl)ethoxy]benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 123493710
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(CCn1nnc2ccccc2c1=O)C(=O)O)c1cc2cc(OCCC3CCOCC3)ccc2o1.
What is the InChIKey of 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?
The InChIKey is ABALCDVKKWPORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O7/c32-24(16-19(28(34)35)7-11-31-27(33)22-3-1-2-4-23(22)29-30-31)26-17-20-15-21(5-6-25(20)38-26)37-14-10-18-8-12-36-13-9-18/h1-6,15,17-19H,7-14,16H2,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 519.55 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118586055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).