2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide

C21H19BrN2O4 — CID 101436689

IUPAC2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)c(O)c(CC(=O)c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C21H19BrN2O4/c1-2-8-23-21(28)13-6-7-15-16(10-13)24-17(20(27)19(15)26)11-18(25)12-4-3-5-14(22)9-12/h3-7,9-10,27H,2,8,11H2,1H3,(H,23,28)(H,24,26)
InChIKeyIVQNTYOFQIHBFA-UHFFFAOYSA-N
MW443.30 g/mol
LogP3.56
Rot. Bonds6

About 2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide

2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide (PubChem CID 101436689) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide
PubChem CID101436689
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)c(O)c(CC(=O)c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C21H19BrN2O4/c1-2-8-23-21(28)13-6-7-15-16(10-13)24-17(20(27)19(15)26)11-18(25)12-4-3-5-14(22)9-12/h3-7,9-10,27H,2,8,11H2,1H3,(H,23,28)(H,24,26)
InChIKeyIVQNTYOFQIHBFA-UHFFFAOYSA-N
XLogP3.56
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide
CID 16745861
3-bromo-N-dodecylbenzamide
CID 603918
3-bromo-N-(propylcarbamothioyl)benzamide
CID 54791594
5-hydroxy-N-propylnaphthalene-2-carboxamide
CID 172677586
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
2-[[2-(3-bromophenyl)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 60679933
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897
1-(3-bromophenyl)butan-1-one
CID 18417701
3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992878
3-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51196385
1-(3-bromophenyl)-2-(propylamino)ethanone
CID 82102333
2-(3-bromophenyl)-N-propylacetamide
CID 4084138

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide?
The IUPAC name of 2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide (CID 101436689) is 2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide.
What is the SMILES notation for 2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide?
The canonical SMILES for 2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide is CCCNC(=O)c1ccc2c(=O)c(O)c(CC(=O)c3cccc(Br)c3)[nH]c2c1.
What is the InChIKey of 2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide?
The InChIKey is IVQNTYOFQIHBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-2-8-23-21(28)13-6-7-15-16(10-13)24-17(20(27)19(15)26)11-18(25)12-4-3-5-14(22)9-12/h3-7,9-10,27H,2,8,11H2,1H3,(H,23,28)(H,24,26).
What are the key properties of 2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide?
2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide has a molecular weight of 443.30 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-4-oxo-N-propyl-1H-quinoline-7-carboxamide is sourced from PubChem (CID 101436689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).