[1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate

C21H19Cl2NO4 — CID 68564465

IUPAC[1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCCCCn1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C21H19Cl2NO4/c1-2-3-9-24-12-18(28-21(26)27)20(25)15-11-13(7-8-17(15)24)10-14-5-4-6-16(22)19(14)23/h4-8,11-12H,2-3,9-10H2,1H3,(H,26,27)
InChIKeyBRHULGGBAKOHBU-UHFFFAOYSA-N
MW420.29 g/mol
LogP5.76
Rot. Bonds6

About [1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate

[1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 68564465) has the molecular formula C21H19Cl2NO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is [1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID68564465
Molecular FormulaC21H19Cl2NO4
Molecular Weight420.29 g/mol
Exact Mass419.07
IUPAC Name[1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCCCCn1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C21H19Cl2NO4/c1-2-3-9-24-12-18(28-21(26)27)20(25)15-11-13(7-8-17(15)24)10-14-5-4-6-16(22)19(14)23/h4-8,11-12H,2-3,9-10H2,1H3,(H,26,27)
InChIKeyBRHULGGBAKOHBU-UHFFFAOYSA-N
XLogP5.76
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.29
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 68564465) is [1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate is CCCCn1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21.
What is the InChIKey of [1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is BRHULGGBAKOHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c1-2-3-9-24-12-18(28-21(26)27)20(25)15-11-13(7-8-17(15)24)10-14-5-4-6-16(22)19(14)23/h4-8,11-12H,2-3,9-10H2,1H3,(H,26,27).
What are the key properties of [1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 420.29 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68564465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).