3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide

C24H20N4O2 — CID 1047522

IUPAC3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4oc5ccc(C)cc5c4C)cc3n2)cc1
InChIInChI=1S/C24H20N4O2/c1-14-4-8-18(9-5-14)28-26-20-10-7-17(13-21(20)27-28)25-24(29)23-16(3)19-12-15(2)6-11-22(19)30-23/h4-13H,1-3H3,(H,25,29)
InChIKeyINSAXZZKYIKWHZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.34
Rot. Bonds3

About 3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide

3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 1047522) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide
PubChem CID1047522
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4oc5ccc(C)cc5c4C)cc3n2)cc1
InChIInChI=1S/C24H20N4O2/c1-14-4-8-18(9-5-14)28-26-20-10-7-17(13-21(20)27-28)25-24(29)23-16(3)19-12-15(2)6-11-22(19)30-23/h4-13H,1-3H3,(H,25,29)
InChIKeyINSAXZZKYIKWHZ-UHFFFAOYSA-N
XLogP5.34
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide (CID 1047522) is 3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide is Cc1ccc(-n2nc3ccc(NC(=O)c4oc5ccc(C)cc5c4C)cc3n2)cc1.
What is the InChIKey of 3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide?
The InChIKey is INSAXZZKYIKWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-14-4-8-18(9-5-14)28-26-20-10-7-17(13-21(20)27-28)25-24(29)23-16(3)19-12-15(2)6-11-22(19)30-23/h4-13H,1-3H3,(H,25,29).
What are the key properties of 3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide?
3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1047522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).