3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide

C24H22Br2N4O2 — CID 17318934

IUPAC3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)cc(Br)c4OC)cc3n2)cc1
InChIInChI=1S/C24H22Br2N4O2/c1-3-4-5-15-6-9-18(10-7-15)30-28-21-11-8-17(14-22(21)29-30)27-24(31)19-12-16(25)13-20(26)23(19)32-2/h6-14H,3-5H2,1-2H3,(H,27,31)
InChIKeyYNCBLGIXUVPJOS-UHFFFAOYSA-N
MW558.27 g/mol
LogP6.55
Rot. Bonds7

About 3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide

3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide (PubChem CID 17318934) has the molecular formula C24H22Br2N4O2 and a molecular weight of 558.27 g/mol. Its IUPAC name is 3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
PubChem CID17318934
Molecular FormulaC24H22Br2N4O2
Molecular Weight558.27 g/mol
Exact Mass556.01
IUPAC Name3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)cc(Br)c4OC)cc3n2)cc1
InChIInChI=1S/C24H22Br2N4O2/c1-3-4-5-15-6-9-18(10-7-15)30-28-21-11-8-17(14-22(21)29-30)27-24(31)19-12-16(25)13-20(26)23(19)32-2/h6-14H,3-5H2,1-2H3,(H,27,31)
InChIKeyYNCBLGIXUVPJOS-UHFFFAOYSA-N
XLogP6.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.27
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 17111009
N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2911841
3,5-dibromo-N-[4-[(3,5-dibromo-2-methoxybenzoyl)amino]phenyl]-2-methoxybenzamide
CID 5142163
N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4527188
N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318936
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide
CID 4512212
5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide
CID 1108421
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 2289124
5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 4039694
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4667055
3,5-dibromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-methoxybenzamide
CID 21216580
N-[2-(4-ethylphenyl)benzotriazol-5-yl]pentanamide
CID 17219836

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide?
The IUPAC name of 3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide (CID 17318934) is 3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide is CCCCc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)cc(Br)c4OC)cc3n2)cc1.
What is the InChIKey of 3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide?
The InChIKey is YNCBLGIXUVPJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N4O2/c1-3-4-5-15-6-9-18(10-7-15)30-28-21-11-8-17(14-22(21)29-30)27-24(31)19-12-16(25)13-20(26)23(19)32-2/h6-14H,3-5H2,1-2H3,(H,27,31).
What are the key properties of 3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide?
3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide has a molecular weight of 558.27 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide is sourced from PubChem (CID 17318934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).