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

C25H17BrN4O4 — CID 155555942

IUPACN-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESO=C(Nc1ccccc1Br)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C25H17BrN4O4/c26-20-6-2-3-7-21(20)27-25(32)16-9-11-18(12-10-16)30-14-17(28-29-30)15-33-23-13-24(31)34-22-8-4-1-5-19(22)23/h1-14H,15H2,(H,27,32)
InChIKeyNWQMQJULHMQBAH-UHFFFAOYSA-N
MW517.34 g/mol
LogP4.97
Rot. Bonds6

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

N-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (PubChem CID 155555942) has the molecular formula C25H17BrN4O4 and a molecular weight of 517.34 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
PubChem CID155555942
Molecular FormulaC25H17BrN4O4
Molecular Weight517.34 g/mol
Exact Mass516.04
IUPAC NameN-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
SMILESO=C(Nc1ccccc1Br)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C25H17BrN4O4/c26-20-6-2-3-7-21(20)27-25(32)16-9-11-18(12-10-16)30-14-17(28-29-30)15-33-23-13-24(31)34-22-8-4-1-5-19(22)23/h1-14H,15H2,(H,27,32)
InChIKeyNWQMQJULHMQBAH-UHFFFAOYSA-N
XLogP4.97
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.34
LogP ≤ 54.97
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

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-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155558513
N-(4-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155564561
N-(3-chloro-2-methylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155565250

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The IUPAC name of N-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide (CID 155555942) is N-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide.
What is the SMILES notation for N-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The canonical SMILES for N-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is O=C(Nc1ccccc1Br)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1.
What is the InChIKey of N-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
The InChIKey is NWQMQJULHMQBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN4O4/c26-20-6-2-3-7-21(20)27-25(32)16-9-11-18(12-10-16)30-14-17(28-29-30)15-33-23-13-24(31)34-22-8-4-1-5-19(22)23/h1-14H,15H2,(H,27,32).
What are the key properties of N-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide?
N-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide has a molecular weight of 517.34 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide is sourced from PubChem (CID 155555942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).