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

C27H22N4O4 — CID 155558513

IUPACN-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)c(C)c1
InChIInChI=1S/C27H22N4O4/c1-17-7-12-23(18(2)13-17)28-27(33)19-8-10-21(11-9-19)31-15-20(29-30-31)16-34-25-14-26(32)35-24-6-4-3-5-22(24)25/h3-15H,16H2,1-2H3,(H,28,33)
InChIKeyAIFLWVURJLOETO-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.82
Rot. Bonds6

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

N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (PubChem CID 155558513) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
PubChem CID155558513
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC NameN-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)c(C)c1
InChIInChI=1S/C27H22N4O4/c1-17-7-12-23(18(2)13-17)28-27(33)19-8-10-21(11-9-19)31-15-20(29-30-31)16-34-25-14-26(32)35-24-6-4-3-5-22(24)25/h3-15H,16H2,1-2H3,(H,28,33)
InChIKeyAIFLWVURJLOETO-UHFFFAOYSA-N
XLogP4.82
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.82
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
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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (CID 155558513) is N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is Cc1ccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The InChIKey is AIFLWVURJLOETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-17-7-12-23(18(2)13-17)28-27(33)19-8-10-21(11-9-19)31-15-20(29-30-31)16-34-25-14-26(32)35-24-6-4-3-5-22(24)25/h3-15H,16H2,1-2H3,(H,28,33).
What are the key properties of N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide has a molecular weight of 466.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is sourced from PubChem (CID 155558513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).