3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide

C22H18Cl2N4O2 — CID 3938583

IUPAC3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide
SMILESCCc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)cc3n2)cc1
InChIInChI=1S/C22H18Cl2N4O2/c1-3-13-4-7-16(8-5-13)28-26-19-9-6-15(12-20(19)27-28)25-22(29)14-10-17(23)21(30-2)18(24)11-14/h4-12H,3H2,1-2H3,(H,25,29)
InChIKeyNGLLYLXVRKDLTK-UHFFFAOYSA-N
MW441.32 g/mol
LogP5.55
Rot. Bonds5

About 3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide

3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide (PubChem CID 3938583) has the molecular formula C22H18Cl2N4O2 and a molecular weight of 441.32 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide
PubChem CID3938583
Molecular FormulaC22H18Cl2N4O2
Molecular Weight441.32 g/mol
Exact Mass440.08
IUPAC Name3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide
SMILESCCc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)cc3n2)cc1
InChIInChI=1S/C22H18Cl2N4O2/c1-3-13-4-7-16(8-5-13)28-26-19-9-6-15(12-20(19)27-28)25-22(29)14-10-17(23)21(30-2)18(24)11-14/h4-12H,3H2,1-2H3,(H,25,29)
InChIKeyNGLLYLXVRKDLTK-UHFFFAOYSA-N
XLogP5.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide (CID 3938583) is 3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide is CCc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)cc3n2)cc1.
What is the InChIKey of 3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide?
The InChIKey is NGLLYLXVRKDLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2/c1-3-13-4-7-16(8-5-13)28-26-19-9-6-15(12-20(19)27-28)25-22(29)14-10-17(23)21(30-2)18(24)11-14/h4-12H,3H2,1-2H3,(H,25,29).
What are the key properties of 3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide?
3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide has a molecular weight of 441.32 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 3938583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).