N-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide

C25H22N4O2 — CID 4584930

IUPACN-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1
InChIInChI=1S/C25H22N4O2/c1-2-3-6-17-9-12-20(13-10-17)29-27-21-14-11-19(16-22(21)28-29)26-25(30)24-15-18-7-4-5-8-23(18)31-24/h4-5,7-16H,2-3,6H2,1H3,(H,26,30)
InChIKeyOPYZLERHXDTQIP-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.76
Rot. Bonds6

About N-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide

N-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 4584930) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide
PubChem CID4584930
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC NameN-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1
InChIInChI=1S/C25H22N4O2/c1-2-3-6-17-9-12-20(13-10-17)29-27-21-14-11-19(16-22(21)28-29)26-25(30)24-15-18-7-4-5-8-23(18)31-24/h4-5,7-16H,2-3,6H2,1H3,(H,26,30)
InChIKeyOPYZLERHXDTQIP-UHFFFAOYSA-N
XLogP5.76
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.76
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)benzotriazol-5-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide (CID 4584930) is N-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide is CCCCc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide?
The InChIKey is OPYZLERHXDTQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-2-3-6-17-9-12-20(13-10-17)29-27-21-14-11-19(16-22(21)28-29)26-25(30)24-15-18-7-4-5-8-23(18)31-24/h4-5,7-16H,2-3,6H2,1H3,(H,26,30).
What are the key properties of N-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide?
N-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4584930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).