ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate

C21H19BrN2O4 — CID 100779669

IUPACethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)Cn2ccc(=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C21H19BrN2O4/c1-2-28-21(27)11-14-3-6-16(7-4-14)23-20(26)13-24-10-9-19(25)17-12-15(22)5-8-18(17)24/h3-10,12H,2,11,13H2,1H3,(H,23,26)
InChIKeyNUFNSLAWVRFHDG-UHFFFAOYSA-N
MW443.30 g/mol
LogP3.51
Rot. Bonds6

About ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate

ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate (PubChem CID 100779669) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate
PubChem CID100779669
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Nameethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)Cn2ccc(=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C21H19BrN2O4/c1-2-28-21(27)11-14-3-6-16(7-4-14)23-20(26)13-24-10-9-19(25)17-12-15(22)5-8-18(17)24/h3-10,12H,2,11,13H2,1H3,(H,23,26)
InChIKeyNUFNSLAWVRFHDG-UHFFFAOYSA-N
XLogP3.51
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetamide
CID 100779672
2-(6-bromo-4-oxoquinolin-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 100736984
N-(4-bromophenyl)-2-(6-chloro-4-oxoquinolin-1-yl)acetamide
CID 43833238
2-(6-bromo-4-oxoquinolin-1-yl)-N-ethylacetamide
CID 100736017
ethyl 4-[[2-(6-methyl-4-oxoquinolin-1-yl)acetyl]amino]benzoate
CID 100741952
2-(6-bromo-4-oxoquinolin-1-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 100736482
2-(7-bromo-4-oxoquinolin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 100739906
methyl 4-[[2-(7-bromo-4-oxoquinolin-1-yl)acetyl]amino]benzoate
CID 100740419
N-(3-bromophenyl)-2-(6-methyl-4-oxoquinolin-1-yl)acetamide
CID 100741597
2-(6-bromo-4-oxoquinolin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 100736460
N-(4-chlorophenyl)-2-(6-methyl-4-oxoquinolin-1-yl)acetamide
CID 100741578
2-(7-bromo-4-oxoquinolin-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 100740298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate (CID 100779669) is ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)Cn2ccc(=O)c3cc(Br)ccc32)cc1.
What is the InChIKey of ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate?
The InChIKey is NUFNSLAWVRFHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-2-28-21(27)11-14-3-6-16(7-4-14)23-20(26)13-24-10-9-19(25)17-12-15(22)5-8-18(17)24/h3-10,12H,2,11,13H2,1H3,(H,23,26).
What are the key properties of ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate?
ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate has a molecular weight of 443.30 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(6-bromo-4-oxoquinolin-1-yl)acetyl]amino]phenyl]acetate is sourced from PubChem (CID 100779669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).