methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

C19H19BrFNO2 — CID 67441305

IUPACmethyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cc(F)cc(Br)c1)N2
InChIInChI=1S/C19H19BrFNO2/c1-19(2)10-13-6-11(18(23)24-3)4-5-16(13)22-17(19)12-7-14(20)9-15(21)8-12/h4-9,17,22H,10H2,1-3H3
InChIKeyNAUUYEJIXNBMMP-UHFFFAOYSA-N
MW392.27 g/mol
LogP5.11
Rot. Bonds2

About methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 67441305) has the molecular formula C19H19BrFNO2 and a molecular weight of 392.27 g/mol. Its IUPAC name is methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
PubChem CID67441305
Molecular FormulaC19H19BrFNO2
Molecular Weight392.27 g/mol
Exact Mass391.06
IUPAC Namemethyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cc(F)cc(Br)c1)N2
InChIInChI=1S/C19H19BrFNO2/c1-19(2)10-13-6-11(18(23)24-3)4-5-16(13)22-17(19)12-7-14(20)9-15(21)8-12/h4-9,17,22H,10H2,1-3H3
InChIKeyNAUUYEJIXNBMMP-UHFFFAOYSA-N
XLogP5.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.27
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate with MolForge

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Related Compounds

methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441518
ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67440990
methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate
CID 67441593
methyl 2-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67439980
ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441427
2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67464672
2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 53491832
methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67460418
methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441602
2-(4-anilinophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67458350
2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67458154
ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
CID 123460417

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (CID 67441305) is methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CC(C)(C)C(c1cc(F)cc(Br)c1)N2.
What is the InChIKey of methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is NAUUYEJIXNBMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO2/c1-19(2)10-13-6-11(18(23)24-3)4-5-16(13)22-17(19)12-7-14(20)9-15(21)8-12/h4-9,17,22H,10H2,1-3H3.
What are the key properties of methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 392.27 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 67441305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).