ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate

C18H16BrNO3 — CID 102120037

IUPACethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccccc2C(=O)[C@H](Br)[C@H]1c1ccccc1
InChIInChI=1S/C18H16BrNO3/c1-2-23-18(22)20-14-11-7-6-10-13(14)17(21)15(19)16(20)12-8-4-3-5-9-12/h3-11,15-16H,2H2,1H3/t15-,16-/m1/s1
InChIKeyUXZNHRDIQBLCLT-HZPDHXFCSA-N
MW374.23 g/mol
LogP4.35
Rot. Bonds2

About ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate

ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate (PubChem CID 102120037) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate
PubChem CID102120037
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Nameethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccccc2C(=O)[C@H](Br)[C@H]1c1ccccc1
InChIInChI=1S/C18H16BrNO3/c1-2-23-18(22)20-14-11-7-6-10-13(14)17(21)15(19)16(20)12-8-4-3-5-9-12/h3-11,15-16H,2H2,1H3/t15-,16-/m1/s1
InChIKeyUXZNHRDIQBLCLT-HZPDHXFCSA-N
XLogP4.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate
CID 46894218
ethyl (2S,3R,5R,6R)-3,5-dimethyl-4-oxo-2,6-diphenylpiperidine-1-carboxylate
CID 102317060
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate
CID 46335603
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
tert-butyl 3-oxo-2-phenyl-2H-indole-1-carboxylate
CID 141389257
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate
CID 102400392
ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate
CID 10380244
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
ethyl 3-methyl-2-phenylpyrrolidine-1-carboxylate
CID 165407566

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate (CID 102120037) is ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate is CCOC(=O)N1c2ccccc2C(=O)[C@H](Br)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate?
The InChIKey is UXZNHRDIQBLCLT-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-2-23-18(22)20-14-11-7-6-10-13(14)17(21)15(19)16(20)12-8-4-3-5-9-12/h3-11,15-16H,2H2,1H3/t15-,16-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate?
ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 374.23 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 102120037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).