7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline

C18H15BrFNO — CID 58762936

IUPAC7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline
SMILESCCOc1c(Br)ccc2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C18H15BrFNO/c1-2-22-18-16(19)8-5-14-10-13(11-21-17(14)18)9-12-3-6-15(20)7-4-12/h3-8,10-11H,2,9H2,1H3
InChIKeyNYEDMMYNVNYZHN-UHFFFAOYSA-N
MW360.23 g/mol
LogP5.13
Rot. Bonds4

About 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline

7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline (PubChem CID 58762936) has the molecular formula C18H15BrFNO and a molecular weight of 360.23 g/mol. Its IUPAC name is 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline.

Molecular Properties

Compound Name7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline
PubChem CID58762936
Molecular FormulaC18H15BrFNO
Molecular Weight360.23 g/mol
Exact Mass359.03
IUPAC Name7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline
SMILESCCOc1c(Br)ccc2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C18H15BrFNO/c1-2-22-18-16(19)8-5-14-10-13(11-21-17(14)18)9-12-3-6-15(20)7-4-12/h3-8,10-11H,2,9H2,1H3
InChIKeyNYEDMMYNVNYZHN-UHFFFAOYSA-N
XLogP5.13
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.23
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline?
The IUPAC name of 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline (CID 58762936) is 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline.
What is the SMILES notation for 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline?
The canonical SMILES for 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline is CCOc1c(Br)ccc2cc(Cc3ccc(F)cc3)cnc12.
What is the InChIKey of 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline?
The InChIKey is NYEDMMYNVNYZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO/c1-2-22-18-16(19)8-5-14-10-13(11-21-17(14)18)9-12-3-6-15(20)7-4-12/h3-8,10-11H,2,9H2,1H3.
What are the key properties of 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline?
7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline has a molecular weight of 360.23 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline is sourced from PubChem (CID 58762936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).