N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide

C25H23Cl3N4O2 — CID 5175544

IUPACN-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1
InChIInChI=1S/C25H23Cl3N4O2/c1-3-4-5-16-6-9-18(10-7-16)32-30-22-13-19(27)21(14-23(22)31-32)29-25(33)15(2)34-24-11-8-17(26)12-20(24)28/h6-15H,3-5H2,1-2H3,(H,29,33)
InChIKeyGTUQEWJURKFTTM-UHFFFAOYSA-N
MW517.84 g/mol
LogP7.13
Rot. Bonds8

About N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide

N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 5175544) has the molecular formula C25H23Cl3N4O2 and a molecular weight of 517.84 g/mol. Its IUPAC name is N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID5175544
Molecular FormulaC25H23Cl3N4O2
Molecular Weight517.84 g/mol
Exact Mass516.09
IUPAC NameN-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1
InChIInChI=1S/C25H23Cl3N4O2/c1-3-4-5-16-6-9-18(10-7-16)32-30-22-13-19(27)21(14-23(22)31-32)29-25(33)15(2)34-24-11-8-17(26)12-20(24)28/h6-15H,3-5H2,1-2H3,(H,29,33)
InChIKeyGTUQEWJURKFTTM-UHFFFAOYSA-N
XLogP7.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.84
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]propanamide
CID 3890151
2-(2,4-dichlorophenoxy)-N-[2-(4-ethylphenyl)benzotriazol-5-yl]propanamide
CID 5032493
(2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide
CID 29093871
2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 5124956
(2R)-2-(2,4-dichlorophenoxy)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide
CID 29093832
(2R)-2-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)propanamide
CID 785428
(2R)-N-(2-butyltetrazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 7368682
2-(2-chloro-4-fluorophenoxy)-N-(2,4-dichlorophenyl)propanamide
CID 112778697
(2R)-2-(2,4-dichlorophenoxy)-N-(2-fluorophenyl)propanamide
CID 881150
N-(4-amino-2-chlorophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 110209226
(2R)-2-(2,4-dichlorophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 2110698
2-(2,4-dichlorophenoxy)-N-dodecylpropanamide
CID 4582803

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide (CID 5175544) is N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide is CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1.
What is the InChIKey of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is GTUQEWJURKFTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N4O2/c1-3-4-5-16-6-9-18(10-7-16)32-30-22-13-19(27)21(14-23(22)31-32)29-25(33)15(2)34-24-11-8-17(26)12-20(24)28/h6-15H,3-5H2,1-2H3,(H,29,33).
What are the key properties of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide?
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 517.84 g/mol, XLogP of 7.13, 8 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]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 5175544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).