2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate

C26H25N3O7S — CID 71197565

IUPAC2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate
SMILESCCCCOc1ccc(OCCOC(=O)c2cccc(S(=O)(=O)n3nnc4ccccc4c3=O)c2)cc1
InChIInChI=1S/C26H25N3O7S/c1-2-3-15-34-20-11-13-21(14-12-20)35-16-17-36-26(31)19-7-6-8-22(18-19)37(32,33)29-25(30)23-9-4-5-10-24(23)27-28-29/h4-14,18H,2-3,15-17H2,1H3
InChIKeyYVTJMCBKEYTCGP-UHFFFAOYSA-N
MW523.57 g/mol
LogP3.44
Rot. Bonds11

About 2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate

2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate (PubChem CID 71197565) has the molecular formula C26H25N3O7S and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate.

Molecular Properties

Compound Name2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate
PubChem CID71197565
Molecular FormulaC26H25N3O7S
Molecular Weight523.57 g/mol
Exact Mass523.14
IUPAC Name2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate
SMILESCCCCOc1ccc(OCCOC(=O)c2cccc(S(=O)(=O)n3nnc4ccccc4c3=O)c2)cc1
InChIInChI=1S/C26H25N3O7S/c1-2-3-15-34-20-11-13-21(14-12-20)35-16-17-36-26(31)19-7-6-8-22(18-19)37(32,33)29-25(30)23-9-4-5-10-24(23)27-28-29/h4-14,18H,2-3,15-17H2,1H3
InChIKeyYVTJMCBKEYTCGP-UHFFFAOYSA-N
XLogP3.44
TPSA126.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate
CID 30338475
2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699653
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2636758
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2566100
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
2-butoxyethyl 3-sulfamoylbenzoate
CID 65382492
3-undecoxycarbonylbenzenesulfonic acid
CID 90246277
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
2-(4-fluorophenoxy)ethyl 3-(diethylsulfamoyl)benzoate
CID 7970040
2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753630
2-phenoxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753616
butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate
CID 141332229

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate?
The IUPAC name of 2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate (CID 71197565) is 2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate.
What is the SMILES notation for 2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate?
The canonical SMILES for 2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate is CCCCOc1ccc(OCCOC(=O)c2cccc(S(=O)(=O)n3nnc4ccccc4c3=O)c2)cc1.
What is the InChIKey of 2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate?
The InChIKey is YVTJMCBKEYTCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O7S/c1-2-3-15-34-20-11-13-21(14-12-20)35-16-17-36-26(31)19-7-6-8-22(18-19)37(32,33)29-25(30)23-9-4-5-10-24(23)27-28-29/h4-14,18H,2-3,15-17H2,1H3.
What are the key properties of 2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate?
2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate has a molecular weight of 523.57 g/mol, XLogP of 3.44, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate is sourced from PubChem (CID 71197565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).