methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate

C19H19BrFNO2 — CID 67441593

IUPACmethyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate
SMILESCOC(=O)c1cc(F)cc2c1CC(C)(C)C(c1cccc(Br)c1)N2
InChIInChI=1S/C19H19BrFNO2/c1-19(2)10-15-14(18(23)24-3)8-13(21)9-16(15)22-17(19)11-5-4-6-12(20)7-11/h4-9,17,22H,10H2,1-3H3
InChIKeyFUBJJXVJNHWUOO-UHFFFAOYSA-N
MW392.27 g/mol
LogP5.11
Rot. Bonds2

About methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate

methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate (PubChem CID 67441593) has the molecular formula C19H19BrFNO2 and a molecular weight of 392.27 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate
PubChem CID67441593
Molecular FormulaC19H19BrFNO2
Molecular Weight392.27 g/mol
Exact Mass391.06
IUPAC Namemethyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate
SMILESCOC(=O)c1cc(F)cc2c1CC(C)(C)C(c1cccc(Br)c1)N2
InChIInChI=1S/C19H19BrFNO2/c1-19(2)10-15-14(18(23)24-3)8-13(21)9-16(15)22-17(19)11-5-4-6-12(20)7-11/h4-9,17,22H,10H2,1-3H3
InChIKeyFUBJJXVJNHWUOO-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate?
The IUPAC name of methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate (CID 67441593) is methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate?
The canonical SMILES for methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate is COC(=O)c1cc(F)cc2c1CC(C)(C)C(c1cccc(Br)c1)N2.
What is the InChIKey of methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate?
The InChIKey is FUBJJXVJNHWUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO2/c1-19(2)10-15-14(18(23)24-3)8-13(21)9-16(15)22-17(19)11-5-4-6-12(20)7-11/h4-9,17,22H,10H2,1-3H3.
What are the key properties of methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate?
methyl 2-(3-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-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-bromophenyl)-7-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylate is sourced from PubChem (CID 67441593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).