2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione

C44H34BrF2N3O4 — CID 159633077

IUPAC2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione
SMILESCOc1c(-c2ccccc2)c(C(C)Br)nc2ccc(F)cc12.COc1c(-c2ccccc2)c(C(C)N2C(=O)c3ccccc3C2=O)nc2ccc(F)cc12
InChIInChI=1S/C26H19FN2O3.C18H15BrFNO/c1-15(29-25(30)18-10-6-7-11-19(18)26(29)31)23-22(16-8-4-3-5-9-16)24(32-2)20-14-17(27)12-13-21(20)28-23;1-11(19)17-16(12-6-4-3-5-7-12)18(22-2)14-10-13(20)8-9-15(14)21-17/h3-15H,1-2H3;3-11H,1-2H3
InChIKeyMPJMXRKZGPPRTA-UHFFFAOYSA-N
MW786.67 g/mol
LogP10.91
Rot. Bonds7

About 2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione

2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 159633077) has the molecular formula C44H34BrF2N3O4 and a molecular weight of 786.67 g/mol. Its IUPAC name is 2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione
PubChem CID159633077
Molecular FormulaC44H34BrF2N3O4
Molecular Weight786.67 g/mol
Exact Mass785.17
IUPAC Name2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione
SMILESCOc1c(-c2ccccc2)c(C(C)Br)nc2ccc(F)cc12.COc1c(-c2ccccc2)c(C(C)N2C(=O)c3ccccc3C2=O)nc2ccc(F)cc12
InChIInChI=1S/C26H19FN2O3.C18H15BrFNO/c1-15(29-25(30)18-10-6-7-11-19(18)26(29)31)23-22(16-8-4-3-5-9-16)24(32-2)20-14-17(27)12-13-21(20)28-23;1-11(19)17-16(12-6-4-3-5-7-12)18(22-2)14-10-13(20)8-9-15(14)21-17/h3-15H,1-2H3;3-11H,1-2H3
InChIKeyMPJMXRKZGPPRTA-UHFFFAOYSA-N
XLogP10.91
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.67
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione (CID 159633077) is 2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione is COc1c(-c2ccccc2)c(C(C)Br)nc2ccc(F)cc12.COc1c(-c2ccccc2)c(C(C)N2C(=O)c3ccccc3C2=O)nc2ccc(F)cc12.
What is the InChIKey of 2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is MPJMXRKZGPPRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O3.C18H15BrFNO/c1-15(29-25(30)18-10-6-7-11-19(18)26(29)31)23-22(16-8-4-3-5-9-16)24(32-2)20-14-17(27)12-13-21(20)28-23;1-11(19)17-16(12-6-4-3-5-7-12)18(22-2)14-10-13(20)8-9-15(14)21-17/h3-15H,1-2H3;3-11H,1-2H3.
What are the key properties of 2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione?
2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 786.67 g/mol, XLogP of 10.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-6-fluoro-4-methoxy-3-phenylquinoline;2-[1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 159633077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).