7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane

C23H22BrClFNO2 — CID 156879841

IUPAC7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane
SMILESCC.O=Cc1cc2c(-c3ccc(F)cc3)c(C3CCOCC3)c(Cl)nc2cc1Br
InChIInChI=1S/C21H16BrClFNO2.C2H6/c22-17-10-18-16(9-14(17)11-26)19(12-1-3-15(24)4-2-12)20(21(23)25-18)13-5-7-27-8-6-13;1-2/h1-4,9-11,13H,5-8H2;1-2H3
InChIKeyGLFWOFFLQAIOAM-UHFFFAOYSA-N
MW478.79 g/mol
LogP7.19
Rot. Bonds3

About 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane

7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane (PubChem CID 156879841) has the molecular formula C23H22BrClFNO2 and a molecular weight of 478.79 g/mol. Its IUPAC name is 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane.

Molecular Properties

Compound Name7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane
PubChem CID156879841
Molecular FormulaC23H22BrClFNO2
Molecular Weight478.79 g/mol
Exact Mass477.05
IUPAC Name7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane
SMILESCC.O=Cc1cc2c(-c3ccc(F)cc3)c(C3CCOCC3)c(Cl)nc2cc1Br
InChIInChI=1S/C21H16BrClFNO2.C2H6/c22-17-10-18-16(9-14(17)11-26)19(12-1-3-15(24)4-2-12)20(21(23)25-18)13-5-7-27-8-6-13;1-2/h1-4,9-11,13H,5-8H2;1-2H3
InChIKeyGLFWOFFLQAIOAM-UHFFFAOYSA-N
XLogP7.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane?
The IUPAC name of 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane (CID 156879841) is 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane.
What is the SMILES notation for 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane?
The canonical SMILES for 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane is CC.O=Cc1cc2c(-c3ccc(F)cc3)c(C3CCOCC3)c(Cl)nc2cc1Br.
What is the InChIKey of 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane?
The InChIKey is GLFWOFFLQAIOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClFNO2.C2H6/c22-17-10-18-16(9-14(17)11-26)19(12-1-3-15(24)4-2-12)20(21(23)25-18)13-5-7-27-8-6-13;1-2/h1-4,9-11,13H,5-8H2;1-2H3.
What are the key properties of 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane?
7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane has a molecular weight of 478.79 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane is sourced from PubChem (CID 156879841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).