N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide

C24H23ClN4O2 — CID 4594546

IUPACN-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OC)cc4)cc3n2)cc1
InChIInChI=1S/C24H23ClN4O2/c1-3-4-5-16-6-10-18(11-7-16)29-27-22-14-20(25)21(15-23(22)28-29)26-24(30)17-8-12-19(31-2)13-9-17/h6-15H,3-5H2,1-2H3,(H,26,30)
InChIKeyXLGOGFOMTRXKRY-UHFFFAOYSA-N
MW434.93 g/mol
LogP5.68
Rot. Bonds7

About N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide

N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide (PubChem CID 4594546) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide
PubChem CID4594546
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC NameN-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OC)cc4)cc3n2)cc1
InChIInChI=1S/C24H23ClN4O2/c1-3-4-5-16-6-10-18(11-7-16)29-27-22-14-20(25)21(15-23(22)28-29)26-24(30)17-8-12-19(31-2)13-9-17/h6-15H,3-5H2,1-2H3,(H,26,30)
InChIKeyXLGOGFOMTRXKRY-UHFFFAOYSA-N
XLogP5.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide (CID 4594546) is N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide is CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OC)cc4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide?
The InChIKey is XLGOGFOMTRXKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-3-4-5-16-6-10-18(11-7-16)29-27-22-14-20(25)21(15-23(22)28-29)26-24(30)17-8-12-19(31-2)13-9-17/h6-15H,3-5H2,1-2H3,(H,26,30).
What are the key properties of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide?
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide has a molecular weight of 434.93 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 4594546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).