8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline

C20H17BrClNO2 — CID 66560876

IUPAC8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline
SMILESC=CCc1cc(Cl)c2cccnc2c1OCc1ccc(OC)cc1Br
InChIInChI=1S/C20H17BrClNO2/c1-3-5-13-10-18(22)16-6-4-9-23-19(16)20(13)25-12-14-7-8-15(24-2)11-17(14)21/h3-4,6-11H,1,5,12H2,2H3
InChIKeyZTZDCXHIGDYSIG-UHFFFAOYSA-N
MW418.72 g/mol
LogP5.97
Rot. Bonds6

About 8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline

8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline (PubChem CID 66560876) has the molecular formula C20H17BrClNO2 and a molecular weight of 418.72 g/mol. Its IUPAC name is 8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline.

Molecular Properties

Compound Name8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline
PubChem CID66560876
Molecular FormulaC20H17BrClNO2
Molecular Weight418.72 g/mol
Exact Mass417.01
IUPAC Name8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline
SMILESC=CCc1cc(Cl)c2cccnc2c1OCc1ccc(OC)cc1Br
InChIInChI=1S/C20H17BrClNO2/c1-3-5-13-10-18(22)16-6-4-9-23-19(16)20(13)25-12-14-7-8-15(24-2)11-17(14)21/h3-4,6-11H,1,5,12H2,2H3
InChIKeyZTZDCXHIGDYSIG-UHFFFAOYSA-N
XLogP5.97
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline?
The IUPAC name of 8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline (CID 66560876) is 8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline.
What is the SMILES notation for 8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline?
The canonical SMILES for 8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline is C=CCc1cc(Cl)c2cccnc2c1OCc1ccc(OC)cc1Br.
What is the InChIKey of 8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline?
The InChIKey is ZTZDCXHIGDYSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClNO2/c1-3-5-13-10-18(22)16-6-4-9-23-19(16)20(13)25-12-14-7-8-15(24-2)11-17(14)21/h3-4,6-11H,1,5,12H2,2H3.
What are the key properties of 8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline?
8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline has a molecular weight of 418.72 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-bromo-4-methoxyphenyl)methoxy]-5-chloro-7-prop-2-enylquinoline is sourced from PubChem (CID 66560876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).