N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide

C25H24ClN5O4 — CID 3425515

IUPACN-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OCC)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C25H24ClN5O4/c1-3-5-6-16-7-10-18(11-8-16)30-28-21-14-19(26)20(15-22(21)29-30)27-25(32)17-9-12-24(35-4-2)23(13-17)31(33)34/h7-15H,3-6H2,1-2H3,(H,27,32)
InChIKeyRXCDIXINLNPJHL-UHFFFAOYSA-N
MW493.95 g/mol
LogP5.98
Rot. Bonds9

About N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide

N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide (PubChem CID 3425515) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
PubChem CID3425515
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC NameN-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OCC)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C25H24ClN5O4/c1-3-5-6-16-7-10-18(11-8-16)30-28-21-14-19(26)20(15-22(21)29-30)27-25(32)17-9-12-24(35-4-2)23(13-17)31(33)34/h7-15H,3-6H2,1-2H3,(H,27,32)
InChIKeyRXCDIXINLNPJHL-UHFFFAOYSA-N
XLogP5.98
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 2233984
4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 3493108
N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2911841
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide
CID 4502272
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide
CID 5175544
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
CID 17335646
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 3285165
N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 21169467
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4988716
4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide
CID 118878011

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide (CID 3425515) is N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide is CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OCC)c([N+](=O)[O-])c4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is RXCDIXINLNPJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-3-5-6-16-7-10-18(11-8-16)30-28-21-14-19(26)20(15-22(21)29-30)27-25(32)17-9-12-24(35-4-2)23(13-17)31(33)34/h7-15H,3-6H2,1-2H3,(H,27,32).
What are the key properties of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide?
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 493.95 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 3425515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).