4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide

C24H21BrN2O4 — CID 653302

IUPAC4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(Br)cc3)cc2c1
InChIInChI=1S/C24H21BrN2O4/c1-2-30-20-9-10-22-17(13-20)12-18(23(28)26-22)14-27(15-21-4-3-11-31-21)24(29)16-5-7-19(25)8-6-16/h3-13H,2,14-15H2,1H3,(H,26,28)
InChIKeyYVYUSCHLRYEEBG-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.12
Rot. Bonds7

About 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide

4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 653302) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID653302
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC Name4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(Br)cc3)cc2c1
InChIInChI=1S/C24H21BrN2O4/c1-2-30-20-9-10-22-17(13-20)12-18(23(28)26-22)14-27(15-21-4-3-11-31-21)24(29)16-5-7-19(25)8-6-16/h3-13H,2,14-15H2,1H3,(H,26,28)
InChIKeyYVYUSCHLRYEEBG-UHFFFAOYSA-N
XLogP5.12
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide (CID 653302) is 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(Br)cc3)cc2c1.
What is the InChIKey of 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is YVYUSCHLRYEEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c1-2-30-20-9-10-22-17(13-20)12-18(23(28)26-22)14-27(15-21-4-3-11-31-21)24(29)16-5-7-19(25)8-6-16/h3-13H,2,14-15H2,1H3,(H,26,28).
What are the key properties of 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide?
4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 481.35 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 653302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).