2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate

C25H17FN4O4 — CID 2142366

IUPAC2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate
SMILESO=C(OCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O)c1ccc(F)cc1
InChIInChI=1S/C25H17FN4O4/c26-16-11-9-15(10-12-16)25(33)34-14-13-27-21-22(30-20-8-4-3-7-19(20)28-29-30)24(32)18-6-2-1-5-17(18)23(21)31/h1-12,27H,13-14H2
InChIKeyZEGFCCCRDXOEBJ-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.26
Rot. Bonds6

About 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate

2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate (PubChem CID 2142366) has the molecular formula C25H17FN4O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate
PubChem CID2142366
Molecular FormulaC25H17FN4O4
Molecular Weight456.43 g/mol
Exact Mass456.12
IUPAC Name2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate
SMILESO=C(OCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O)c1ccc(F)cc1
InChIInChI=1S/C25H17FN4O4/c26-16-11-9-15(10-12-16)25(33)34-14-13-27-21-22(30-20-8-4-3-7-19(20)28-29-30)24(32)18-6-2-1-5-17(18)23(21)31/h1-12,27H,13-14H2
InChIKeyZEGFCCCRDXOEBJ-UHFFFAOYSA-N
XLogP3.26
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(Benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
CID 1045968
4-[[3-(Benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
CID 1397082
ethyl 4-((3-(1H-benzo[d][1,2,3]triazol-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino)benzoate
CID 18558916
[2-(Benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate
CID 91414298
3-(1H-Benzotriazol-1-yl)-1-(4-fluorobenzoyl)ethyl benzoate
CID 139073138
2-(1H-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl benzoate
CID 139073415
6-((3-(1H-benzo[d][1,2,3]triazol-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino)hexanoic acid
CID 1591706
2-(1H-benzo[d][1,2,3]triazol-1-yl)-3-((2-methoxyphenyl)amino)naphthalene-1,4-dione
CID 1931200
[2-(Benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate
CID 90866440
4-Methyl-benzoic acid 1-benzotriazol-1-ylmethyl-2-(2-methyl-phenyl)-2-oxo-ethyl ester
CID 129713036
2-Methyl-benzoic acid 1-benzotriazol-1-ylmethyl-2-(2-methyl-phenyl)-2-oxo-ethyl ester
CID 129713038
4-Ethyl-benzoic acid 1-benzotriazol-1-ylmethyl-2-(2-methyl-phenyl)-2-oxo-ethyl ester
CID 129713131

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate (CID 2142366) is 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate is O=C(OCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate?
The InChIKey is ZEGFCCCRDXOEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O4/c26-16-11-9-15(10-12-16)25(33)34-14-13-27-21-22(30-20-8-4-3-7-19(20)28-29-30)24(32)18-6-2-1-5-17(18)23(21)31/h1-12,27H,13-14H2.
What are the key properties of 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate?
2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate has a molecular weight of 456.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]ethyl 4-fluorobenzoate is sourced from PubChem (CID 2142366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).