methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate

C19H19BrFNO3 — CID 67442199

IUPACmethyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1F)NC(c1cccc(Br)c1)C(C)(C)C2O
InChIInChI=1S/C19H19BrFNO3/c1-19(2)16(10-5-4-6-11(20)9-10)22-15-13(17(19)23)8-7-12(14(15)21)18(24)25-3/h4-9,16-17,22-23H,1-3H3
InChIKeySOISBIZHUAYCKA-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.60
Rot. Bonds2

About methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate

methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate (PubChem CID 67442199) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate
PubChem CID67442199
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Namemethyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1F)NC(c1cccc(Br)c1)C(C)(C)C2O
InChIInChI=1S/C19H19BrFNO3/c1-19(2)16(10-5-4-6-11(20)9-10)22-15-13(17(19)23)8-7-12(14(15)21)18(24)25-3/h4-9,16-17,22-23H,1-3H3
InChIKeySOISBIZHUAYCKA-UHFFFAOYSA-N
XLogP4.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate?
The IUPAC name of methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate (CID 67442199) is methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate?
The canonical SMILES for methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate is COC(=O)c1ccc2c(c1F)NC(c1cccc(Br)c1)C(C)(C)C2O.
What is the InChIKey of methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate?
The InChIKey is SOISBIZHUAYCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-19(2)16(10-5-4-6-11(20)9-10)22-15-13(17(19)23)8-7-12(14(15)21)18(24)25-3/h4-9,16-17,22-23H,1-3H3.
What are the key properties of methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate?
methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate has a molecular weight of 408.27 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromophenyl)-8-fluoro-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-7-carboxylate is sourced from PubChem (CID 67442199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).