5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide

C26H22N4O3 — CID 3563784

IUPAC5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1
InChIInChI=1S/C26H22N4O3/c1-16-4-5-18(14-17(16)2)24-12-13-25(33-24)26(31)27-19-6-11-22-23(15-19)29-30(28-22)20-7-9-21(32-3)10-8-20/h4-15H,1-3H3,(H,27,31)
InChIKeyFHSJKSOMCRZDJR-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.56
Rot. Bonds5

About 5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide

5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide (PubChem CID 3563784) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
PubChem CID3563784
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1
InChIInChI=1S/C26H22N4O3/c1-16-4-5-18(14-17(16)2)24-12-13-25(33-24)26(31)27-19-6-11-22-23(15-19)29-30(28-22)20-7-9-21(32-3)10-8-20/h4-15H,1-3H3,(H,27,31)
InChIKeyFHSJKSOMCRZDJR-UHFFFAOYSA-N
XLogP5.56
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 3127974
N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-iodofuran-2-carboxamide
CID 5227293
ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate
CID 1491630
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-2-methylbenzamide
CID 1102702
5-(3,4-dimethylphenyl)-N-naphthalen-2-ylfuran-2-carboxamide
CID 4600572
2-(4-hydroxyphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]acetamide
CID 141419786
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 4002543
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 1363610
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-iodofuran-2-carboxamide
CID 4550875
N-(4-chlorophenyl)-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4031207
2-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 1493062
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]thiophene-2-carboxamide
CID 1141365

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide (CID 3563784) is 5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide is COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3n2)cc1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
The InChIKey is FHSJKSOMCRZDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-16-4-5-18(14-17(16)2)24-12-13-25(33-24)26(31)27-19-6-11-22-23(15-19)29-30(28-22)20-7-9-21(32-3)10-8-20/h4-15H,1-3H3,(H,27,31).
What are the key properties of 5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 3563784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).