5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide

C23H21ClN4O2 — CID 4668866

IUPAC5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1
InChIInChI=1S/C23H21ClN4O2/c1-4-15-5-8-17(9-6-15)28-26-20-11-14(2)19(13-21(20)27-28)25-23(29)18-12-16(24)7-10-22(18)30-3/h5-13H,4H2,1-3H3,(H,25,29)
InChIKeyXVZGOQXFLPUZMO-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.21
Rot. Bonds5

About 5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide

5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide (PubChem CID 4668866) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide
PubChem CID4668866
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1
InChIInChI=1S/C23H21ClN4O2/c1-4-15-5-8-17(9-6-15)28-26-20-11-14(2)19(13-21(20)27-28)25-23(29)18-12-16(24)7-10-22(18)30-3/h5-13H,4H2,1-3H3,(H,25,29)
InChIKeyXVZGOQXFLPUZMO-UHFFFAOYSA-N
XLogP5.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide (CID 4668866) is 5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide is CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1.
What is the InChIKey of 5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide?
The InChIKey is XVZGOQXFLPUZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-4-15-5-8-17(9-6-15)28-26-20-11-14(2)19(13-21(20)27-28)25-23(29)18-12-16(24)7-10-22(18)30-3/h5-13H,4H2,1-3H3,(H,25,29).
What are the key properties of 5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide?
5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide has a molecular weight of 420.90 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-2-methoxybenzamide is sourced from PubChem (CID 4668866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).