6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide

C23H27BrFNO2 — CID 45265930

IUPAC6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide
SMILESBr.C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIInChI=1S/C23H26FNO2.BrH/c1-6-11-27-15(2)20-14-23(3,4)25-21-9-7-16(12-19(20)21)18-13-17(24)8-10-22(18)26-5;/h6-10,12-15,25H,1,11H2,2-5H3;1H
InChIKeyYKAWXLKLBCDEQW-UHFFFAOYSA-N
MW448.38 g/mol
LogP6.26
Rot. Bonds6

About 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide

6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide (PubChem CID 45265930) has the molecular formula C23H27BrFNO2 and a molecular weight of 448.38 g/mol. Its IUPAC name is 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide.

Molecular Properties

Compound Name6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide
PubChem CID45265930
Molecular FormulaC23H27BrFNO2
Molecular Weight448.38 g/mol
Exact Mass447.12
IUPAC Name6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide
SMILESBr.C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIInChI=1S/C23H26FNO2.BrH/c1-6-11-27-15(2)20-14-23(3,4)25-21-9-7-16(12-19(20)21)18-13-17(24)8-10-22(18)26-5;/h6-10,12-15,25H,1,11H2,2-5H3;1H
InChIKeyYKAWXLKLBCDEQW-UHFFFAOYSA-N
XLogP6.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2,2,4-trimethyl-5-[(2-methylphenyl)methylidene]-1H-chromeno[3,4-f]quinoline
CID 9951771
10-methoxy-5-(2-propenyl)-2,5-dihydro-2,2,4-trimethyl-1H-(1)benzopyrano(3,4-f)quinoline
CID 9906282
4-Allylsulfanylmethyl-6-(2-methoxyphenyl)-2,2-dimethyl-1,2-dihydroquinoline
CID 9950357
Thioacetic acid S-[6-(2-methoxyphenyl)-2,2-dimethyl-1,2-dihydroquinolin-4-ylmethyl] ester
CID 9998207
6-(2-methoxyphenyl)-2,2-dimethyl-4-{1-[(2E)-pent-2-en-1-yloxy]ethyl}-1,2-dihydroquinoline
CID 9999671
6-(2-Methoxyphenyl)-2,2-dimethyl-4-phenethylsulfanylmethyl-1,2-dihydroquinoline
CID 10001914
6-(2-Methoxyphenyl)-2,2-dimethyl-4-[1-(prop-2-en-1-yloxy)propyl]-1,2-dihydroquinoline
CID 10021634
6-(2-Methoxyphenyl)-2,2-dimethyl-4-[2-methyl-1-(prop-2-en-1-yloxy)propyl]-1,2-dihydroquinoline
CID 10068183
4-[1-(2-Cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1,2-dihydroquinoline
CID 10070722
6-(2-Methoxyphenyl)-2,2-dimethyl-4-[3-phenyl-1-(prop-2-en-1-yloxy)propyl]-1,2-dihydroquinoline
CID 10071910
4-{1-[2-(3-Chlorophenyl)ethoxy]ethyl}-6-(2-methoxyphenyl)-2,2-dimethyl-1,2-dihydroquinoline
CID 10072320
6-(2-Methoxyphenyl)-2,2-dimethyl-4-[1-(prop-2-en-1-yloxy)ethyl]-1,2-dihydroquinoline
CID 10247253

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide?
The IUPAC name of 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide (CID 45265930) is 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide.
What is the SMILES notation for 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide?
The canonical SMILES for 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide is Br.C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21.
What is the InChIKey of 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide?
The InChIKey is YKAWXLKLBCDEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO2.BrH/c1-6-11-27-15(2)20-14-23(3,4)25-21-9-7-16(12-19(20)21)18-13-17(24)8-10-22(18)26-5;/h6-10,12-15,25H,1,11H2,2-5H3;1H.
What are the key properties of 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide?
6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide has a molecular weight of 448.38 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxyethyl)-1H-quinoline;hydrobromide is sourced from PubChem (CID 45265930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).