5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline

C45H44Br2N4O4 — CID 160831320

IUPAC5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline
SMILESCCc1ccc2c(Br)cc(Br)c(O)c2n1.CCc1ccc2cccc(O)c2n1.CCc1ccc2cccc(OC)c2n1.COc1cccc2ccc(C)nc12
InChIInChI=1S/C12H13NO.C11H9Br2NO.2C11H11NO/c1-3-10-8-7-9-5-4-6-11(14-2)12(9)13-10;1-2-6-3-4-7-8(12)5-9(13)11(15)10(7)14-6;1-8-6-7-9-4-3-5-10(13-2)11(9)12-8;1-2-9-7-6-8-4-3-5-10(13)11(8)12-9/h4-8H,3H2,1-2H3;3-5,15H,2H2,1H3;3-7H,1-2H3;3-7,13H,2H2,1H3
InChIKeySGVKMEAEPXDGKW-UHFFFAOYSA-N
MW864.68 g/mol
LogP11.89
Rot. Bonds5

About 5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline

5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline (PubChem CID 160831320) has the molecular formula C45H44Br2N4O4 and a molecular weight of 864.68 g/mol. Its IUPAC name is 5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline.

Molecular Properties

Compound Name5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline
PubChem CID160831320
Molecular FormulaC45H44Br2N4O4
Molecular Weight864.68 g/mol
Exact Mass862.17
IUPAC Name5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline
SMILESCCc1ccc2c(Br)cc(Br)c(O)c2n1.CCc1ccc2cccc(O)c2n1.CCc1ccc2cccc(OC)c2n1.COc1cccc2ccc(C)nc12
InChIInChI=1S/C12H13NO.C11H9Br2NO.2C11H11NO/c1-3-10-8-7-9-5-4-6-11(14-2)12(9)13-10;1-2-6-3-4-7-8(12)5-9(13)11(15)10(7)14-6;1-8-6-7-9-4-3-5-10(13-2)11(9)12-8;1-2-9-7-6-8-4-3-5-10(13)11(8)12-9/h4-8H,3H2,1-2H3;3-5,15H,2H2,1H3;3-7H,1-2H3;3-7,13H,2H2,1H3
InChIKeySGVKMEAEPXDGKW-UHFFFAOYSA-N
XLogP11.89
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.68
LogP ≤ 511.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline?
The IUPAC name of 5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline (CID 160831320) is 5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline.
What is the SMILES notation for 5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline?
The canonical SMILES for 5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline is CCc1ccc2c(Br)cc(Br)c(O)c2n1.CCc1ccc2cccc(O)c2n1.CCc1ccc2cccc(OC)c2n1.COc1cccc2ccc(C)nc12.
What is the InChIKey of 5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline?
The InChIKey is SGVKMEAEPXDGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO.C11H9Br2NO.2C11H11NO/c1-3-10-8-7-9-5-4-6-11(14-2)12(9)13-10;1-2-6-3-4-7-8(12)5-9(13)11(15)10(7)14-6;1-8-6-7-9-4-3-5-10(13-2)11(9)12-8;1-2-9-7-6-8-4-3-5-10(13)11(8)12-9/h4-8H,3H2,1-2H3;3-5,15H,2H2,1H3;3-7H,1-2H3;3-7,13H,2H2,1H3.
What are the key properties of 5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline?
5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline has a molecular weight of 864.68 g/mol, XLogP of 11.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-2-ethylquinolin-8-ol;2-ethyl-8-methoxyquinoline;2-ethylquinolin-8-ol;8-methoxy-2-methylquinoline is sourced from PubChem (CID 160831320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).