5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide

C26H21ClN4O3 — CID 1016085

IUPAC5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5C)o4)cc3n2)cc1
InChIInChI=1S/C26H21ClN4O3/c1-15-13-22-23(30-31(29-22)17-7-9-18(33-3)10-8-17)14-21(15)28-26(32)25-12-11-24(34-25)19-5-4-6-20(27)16(19)2/h4-14H,1-3H3,(H,28,32)
InChIKeyZBWGKSZNYHWQFO-UHFFFAOYSA-N
MW472.93 g/mol
LogP6.21
Rot. Bonds5

About 5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide

5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide (PubChem CID 1016085) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is 5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
PubChem CID1016085
Molecular FormulaC26H21ClN4O3
Molecular Weight472.93 g/mol
Exact Mass472.13
IUPAC Name5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5C)o4)cc3n2)cc1
InChIInChI=1S/C26H21ClN4O3/c1-15-13-22-23(30-31(29-22)17-7-9-18(33-3)10-8-17)14-21(15)28-26(32)25-12-11-24(34-25)19-5-4-6-20(27)16(19)2/h4-14H,1-3H3,(H,28,32)
InChIKeyZBWGKSZNYHWQFO-UHFFFAOYSA-N
XLogP6.21
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-Chlorophenyl)-N-(2-phenyl-2H-1,2,3-benzotriazol-5-YL)furan-2-carboxamide
CID 15991141
5-(2,5-Dichlorophenyl)-N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-YL]furan-2-carboxamide
CID 1114201
5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
CID 1216011
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide
CID 1334100
5-(2,5-dichlorophenyl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)furan-2-carboxamide
CID 1334850
N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chlorophenyl)furan-2-carboxamide
CID 2273874
N-[2-(4-butylphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzofuran-2-carboxamide
CID 4584930
N-[6-Methyl-2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-YL]-5-phenylfuran-2-carboxamide
CID 15991067
N-(2-phenylbenzotriazol-5-yl)-1-benzofuran-2-carboxamide
CID 2164520
N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzofuran-2-carboxamide
CID 2871912
5-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]furan-2-carboxamide
CID 3936389
N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzofuran-2-carboxamide
CID 15991064

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The IUPAC name of 5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide (CID 1016085) is 5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide is COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5C)o4)cc3n2)cc1.
What is the InChIKey of 5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The InChIKey is ZBWGKSZNYHWQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c1-15-13-22-23(30-31(29-22)17-7-9-18(33-3)10-8-17)14-21(15)28-26(32)25-12-11-24(34-25)19-5-4-6-20(27)16(19)2/h4-14H,1-3H3,(H,28,32).
What are the key properties of 5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide has a molecular weight of 472.93 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 1016085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).