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

C26H20N4O4 — CID 155538550

IUPACN-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESCc1ccccc1NC(=O)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C26H20N4O4/c1-17-6-2-4-8-22(17)27-26(32)18-10-12-20(13-11-18)30-15-19(28-29-30)16-33-24-14-25(31)34-23-9-5-3-7-21(23)24/h2-15H,16H2,1H3,(H,27,32)
InChIKeyJCPYXHXCKOMVKM-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.51
Rot. Bonds6

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

N-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (PubChem CID 155538550) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
PubChem CID155538550
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC NameN-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESCc1ccccc1NC(=O)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C26H20N4O4/c1-17-6-2-4-8-22(17)27-26(32)18-10-12-20(13-11-18)30-15-19(28-29-30)16-33-24-14-25(31)34-23-9-5-3-7-21(23)24/h2-15H,16H2,1H3,(H,27,32)
InChIKeyJCPYXHXCKOMVKM-UHFFFAOYSA-N
XLogP4.51
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.51
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

4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 118711282
4-[4-[(2-Oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid
CID 122192678
1-(2-(4-((2-Oxo-2h-chromen-4-yloxy)methyl)-1h-1,2,3-triazol-1-yl)ethyl)indoline-2,3-dione
CID 137655640
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
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate
CID 155535841
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

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The IUPAC name of N-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (CID 155538550) is N-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.
What is the SMILES notation for N-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The canonical SMILES for N-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is Cc1ccccc1NC(=O)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1.
What is the InChIKey of N-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The InChIKey is JCPYXHXCKOMVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-17-6-2-4-8-22(17)27-26(32)18-10-12-20(13-11-18)30-15-19(28-29-30)16-33-24-14-25(31)34-23-9-5-3-7-21(23)24/h2-15H,16H2,1H3,(H,27,32).
What are the key properties of N-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
N-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide has a molecular weight of 452.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is sourced from PubChem (CID 155538550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).