N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide

C27H22N4O6 — CID 155522840

IUPACN-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)cc1OC
InChIInChI=1S/C27H22N4O6/c1-34-23-12-9-18(13-25(23)35-2)28-27(33)17-7-10-20(11-8-17)31-15-19(29-30-31)16-36-24-14-26(32)37-22-6-4-3-5-21(22)24/h3-15H,16H2,1-2H3,(H,28,33)
InChIKeyGFKJUDHQRHKHDM-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.22
Rot. Bonds8

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

N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (PubChem CID 155522840) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
PubChem CID155522840
Molecular FormulaC27H22N4O6
Molecular Weight498.50 g/mol
Exact Mass498.15
IUPAC NameN-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)cc1OC
InChIInChI=1S/C27H22N4O6/c1-34-23-12-9-18(13-25(23)35-2)28-27(33)17-7-10-20(11-8-17)31-15-19(29-30-31)16-36-24-14-26(32)37-22-6-4-3-5-21(22)24/h3-15H,16H2,1-2H3,(H,28,33)
InChIKeyGFKJUDHQRHKHDM-UHFFFAOYSA-N
XLogP4.22
TPSA117.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
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
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-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 155562582

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (CID 155522840) is N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is COc1ccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The InChIKey is GFKJUDHQRHKHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-34-23-12-9-18(13-25(23)35-2)28-27(33)17-7-10-20(11-8-17)31-15-19(29-30-31)16-36-24-14-26(32)37-22-6-4-3-5-21(22)24/h3-15H,16H2,1-2H3,(H,28,33).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide has a molecular weight of 498.50 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is sourced from PubChem (CID 155522840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).