N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide

C27H22N4O4 — CID 155521783

IUPACN-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C27H22N4O4/c1-17-6-5-7-18(2)26(17)28-27(33)19-10-12-21(13-11-19)31-15-20(29-30-31)16-34-24-14-25(32)35-23-9-4-3-8-22(23)24/h3-15H,16H2,1-2H3,(H,28,33)
InChIKeyCVNKIBXXJGNXMR-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.82
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide

N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (PubChem CID 155521783) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
PubChem CID155521783
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC NameN-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C27H22N4O4/c1-17-6-5-7-18(2)26(17)28-27(33)19-10-12-21(13-11-19)31-15-20(29-30-31)16-34-24-14-25(32)35-23-9-4-3-8-22(23)24/h3-15H,16H2,1-2H3,(H,28,33)
InChIKeyCVNKIBXXJGNXMR-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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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (CID 155521783) is N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The InChIKey is CVNKIBXXJGNXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-17-6-5-7-18(2)26(17)28-27(33)19-10-12-21(13-11-19)31-15-20(29-30-31)16-34-24-14-25(32)35-23-9-4-3-8-22(23)24/h3-15H,16H2,1-2H3,(H,28,33).
What are the key properties of N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
N-(2,6-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-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is sourced from PubChem (CID 155521783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).