N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide

C26H19ClN4O4 — CID 155565250

IUPACN-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C26H19ClN4O4/c1-16-21(27)6-4-7-22(16)28-26(33)17-9-11-19(12-10-17)31-14-18(29-30-31)15-34-24-13-25(32)35-23-8-3-2-5-20(23)24/h2-14H,15H2,1H3,(H,28,33)
InChIKeyQYWPQNBOXSTXSE-UHFFFAOYSA-N
MW486.92 g/mol
LogP5.17
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide

N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (PubChem CID 155565250) has the molecular formula C26H19ClN4O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
PubChem CID155565250
Molecular FormulaC26H19ClN4O4
Molecular Weight486.92 g/mol
Exact Mass486.11
IUPAC NameN-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C26H19ClN4O4/c1-16-21(27)6-4-7-22(16)28-26(33)17-9-11-19(12-10-17)31-14-18(29-30-31)15-34-24-13-25(32)35-23-8-3-2-5-20(23)24/h2-14H,15H2,1H3,(H,28,33)
InChIKeyQYWPQNBOXSTXSE-UHFFFAOYSA-N
XLogP5.17
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155521783
N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155522818
N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155522840
4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide
CID 155526092
Methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate
CID 155526327
N-(2-ethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155533146
N-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155538550
N-(3-chloro-4-fluorophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155540653
N-(4-methoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155545117
N-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155555942
N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155558513
N-(4-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155564561

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (CID 155565250) is N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The InChIKey is QYWPQNBOXSTXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O4/c1-16-21(27)6-4-7-22(16)28-26(33)17-9-11-19(12-10-17)31-14-18(29-30-31)15-34-24-13-25(32)35-23-8-3-2-5-20(23)24/h2-14H,15H2,1H3,(H,28,33).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide has a molecular weight of 486.92 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is sourced from PubChem (CID 155565250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).