N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

C20H17BrN2O3 — CID 54682097

IUPACN-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c(O)c2ccccc21
InChIInChI=1S/C20H17BrN2O3/c1-3-10-23-16-7-5-4-6-13(16)18(24)17(20(23)26)19(25)22-15-9-8-12(2)11-14(15)21/h3-9,11,24H,1,10H2,2H3,(H,22,25)
InChIKeyBVJSJTONWKUSBE-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.22
Rot. Bonds4

About N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 54682097) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID54682097
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC NameN-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c(O)c2ccccc21
InChIInChI=1S/C20H17BrN2O3/c1-3-10-23-16-7-5-4-6-13(16)18(24)17(20(23)26)19(25)22-15-9-8-12(2)11-14(15)21/h3-9,11,24H,1,10H2,2H3,(H,22,25)
InChIKeyBVJSJTONWKUSBE-UHFFFAOYSA-N
XLogP4.22
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 54682097) is N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c(O)c2ccccc21.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is BVJSJTONWKUSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c1-3-10-23-16-7-5-4-6-13(16)18(24)17(20(23)26)19(25)22-15-9-8-12(2)11-14(15)21/h3-9,11,24H,1,10H2,2H3,(H,22,25).
What are the key properties of N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 413.27 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 54682097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).