methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate

C19H14BrClFNO2 — CID 71015959

IUPACmethyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2ccccc2c1-c1ccc(Br)c(F)c1Cl
InChIInChI=1S/C19H14BrClFNO2/c1-10-13(9-16(24)25-2)17(11-5-3-4-6-15(11)23-10)12-7-8-14(20)19(22)18(12)21/h3-8H,9H2,1-2H3
InChIKeyLDPYUPSSAFAEMM-UHFFFAOYSA-N
MW422.68 g/mol
LogP5.48
Rot. Bonds3

About methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate

methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate (PubChem CID 71015959) has the molecular formula C19H14BrClFNO2 and a molecular weight of 422.68 g/mol. Its IUPAC name is methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate
PubChem CID71015959
Molecular FormulaC19H14BrClFNO2
Molecular Weight422.68 g/mol
Exact Mass420.99
IUPAC Namemethyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2ccccc2c1-c1ccc(Br)c(F)c1Cl
InChIInChI=1S/C19H14BrClFNO2/c1-10-13(9-16(24)25-2)17(11-5-3-4-6-15(11)23-10)12-7-8-14(20)19(22)18(12)21/h3-8H,9H2,1-2H3
InChIKeyLDPYUPSSAFAEMM-UHFFFAOYSA-N
XLogP5.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate?
The IUPAC name of methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate (CID 71015959) is methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate is COC(=O)Cc1c(C)nc2ccccc2c1-c1ccc(Br)c(F)c1Cl.
What is the InChIKey of methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate?
The InChIKey is LDPYUPSSAFAEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClFNO2/c1-10-13(9-16(24)25-2)17(11-5-3-4-6-15(11)23-10)12-7-8-14(20)19(22)18(12)21/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate?
methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate has a molecular weight of 422.68 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate is sourced from PubChem (CID 71015959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).