2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid

C25H29N3O5 — CID 123583418

IUPAC2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid
SMILESCCCCCOc1ccc(C(=O)CC(CCn2nnc3cc(C)ccc3c2=O)C(=O)O)cc1
InChIInChI=1S/C25H29N3O5/c1-3-4-5-14-33-20-9-7-18(8-10-20)23(29)16-19(25(31)32)12-13-28-24(30)21-11-6-17(2)15-22(21)26-27-28/h6-11,15,19H,3-5,12-14,16H2,1-2H3,(H,31,32)
InChIKeyMVNIZWSCCXEHFS-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.03
Rot. Bonds12

About 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid

2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid (PubChem CID 123583418) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid
PubChem CID123583418
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid
SMILESCCCCCOc1ccc(C(=O)CC(CCn2nnc3cc(C)ccc3c2=O)C(=O)O)cc1
InChIInChI=1S/C25H29N3O5/c1-3-4-5-14-33-20-9-7-18(8-10-20)23(29)16-19(25(31)32)12-13-28-24(30)21-11-6-17(2)15-22(21)26-27-28/h6-11,15,19H,3-5,12-14,16H2,1-2H3,(H,31,32)
InChIKeyMVNIZWSCCXEHFS-UHFFFAOYSA-N
XLogP4.03
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid
CID 56959158
2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid
CID 70679366
3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 100634454
2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825267
(2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 70813702
2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
CID 129072043
2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 123832425
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
ditert-butyl 2-[2-(4-benzoyloxyphenyl)-2-oxoethyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate
CID 123418471
2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid
CID 123837689

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid?
The IUPAC name of 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid (CID 123583418) is 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid.
What is the SMILES notation for 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid?
The canonical SMILES for 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid is CCCCCOc1ccc(C(=O)CC(CCn2nnc3cc(C)ccc3c2=O)C(=O)O)cc1.
What is the InChIKey of 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid?
The InChIKey is MVNIZWSCCXEHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-3-4-5-14-33-20-9-7-18(8-10-20)23(29)16-19(25(31)32)12-13-28-24(30)21-11-6-17(2)15-22(21)26-27-28/h6-11,15,19H,3-5,12-14,16H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid?
2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid has a molecular weight of 451.52 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid is sourced from PubChem (CID 123583418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).