N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide

C27H22N4O6 — CID 155522818

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

About N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide

N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (PubChem CID 155522818) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
PubChem CID155522818
Molecular FormulaC27H22N4O6
Molecular Weight498.50 g/mol
Exact Mass498.15
IUPAC NameN-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)c1
InChIInChI=1S/C27H22N4O6/c1-34-20-11-12-24(35-2)22(13-20)28-27(33)17-7-9-19(10-8-17)31-15-18(29-30-31)16-36-25-14-26(32)37-23-6-4-3-5-21(23)25/h3-15H,16H2,1-2H3,(H,28,33)
InChIKeyPXHIMODMRGFUBD-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

N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155521783
methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate
CID 155526327
4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one
CID 127046543
1-(4-fluorophenyl)-N-(2-methoxydibenzofuran-3-yl)triazole-4-carboxamide
CID 46263215
N-(2,5-dimethoxyphenyl)naphthalene-2-carboxamide
CID 4011159
N-(2,5-dimethoxyphenyl)-4-phenylbenzamide
CID 667706
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxybenzamide
CID 3161340
4-N-(2,5-dimethoxyphenyl)-1-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049315
N-(2,5-dimethoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17416795
methyl 4-[(2,5-dimethoxyphenyl)carbamoyl]benzoate
CID 16585566
N-(2,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 1106324
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea
CID 54723744

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (CID 155522818) is N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is COc1ccc(OC)c(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The InChIKey is PXHIMODMRGFUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-34-20-11-12-24(35-2)22(13-20)28-27(33)17-7-9-19(10-8-17)31-15-18(29-30-31)16-36-25-14-26(32)37-23-6-4-3-5-21(23)25/h3-15H,16H2,1-2H3,(H,28,33).
What are the key properties of N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
N-(2,5-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-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is sourced from PubChem (CID 155522818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).