methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate

C20H16BrFO3 — CID 138979304

IUPACmethyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(F)C(=O)C(C)=C(c2ccccc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H16BrFO3/c1-12-16(13-6-4-3-5-7-13)17(14-8-10-15(21)11-9-14)20(22,18(12)23)19(24)25-2/h3-11,17H,1-2H3/t17-,20+/m0/s1
InChIKeyQWDUWHBWBSTPGZ-FXAWDEMLSA-N
MW403.25 g/mol
LogP4.47
Rot. Bonds3

About methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate

methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate (PubChem CID 138979304) has the molecular formula C20H16BrFO3 and a molecular weight of 403.25 g/mol. Its IUPAC name is methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate
PubChem CID138979304
Molecular FormulaC20H16BrFO3
Molecular Weight403.25 g/mol
Exact Mass402.03
IUPAC Namemethyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(F)C(=O)C(C)=C(c2ccccc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H16BrFO3/c1-12-16(13-6-4-3-5-7-13)17(14-8-10-15(21)11-9-14)20(22,18(12)23)19(24)25-2/h3-11,17H,1-2H3/t17-,20+/m0/s1
InChIKeyQWDUWHBWBSTPGZ-FXAWDEMLSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(4-bromophenyl)-3-oxopropanoate
CID 2757152
Dimethyl 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioate
CID 254454
7-(4-Bromophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
CID 44311171
Methyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate
CID 102234103
ethyl (E)-2-acetyl-3,5-bis(3-bromophenyl)-2-fluoropent-4-enoate
CID 132489151
ethyl (E)-2-acetyl-3,5-bis(4-bromophenyl)-2-fluoropent-4-enoate
CID 132489155
Ethyl 3-(4-bromophenyl)-2-fluoro-3-oxopropanoate
CID 135083877
Dimethyl (4-bromobenzyl)[2-(4-bromophenyl)-2-oxoethyl]propanedioate
CID 1044256
Methyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 165665346
tert-butyl (1S,6S)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 45102466
Methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 91440709
Ethyl 6-(4-bromophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 101908650

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate (CID 138979304) is methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate is COC(=O)[C@]1(F)C(=O)C(C)=C(c2ccccc2)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate?
The InChIKey is QWDUWHBWBSTPGZ-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H16BrFO3/c1-12-16(13-6-4-3-5-7-13)17(14-8-10-15(21)11-9-14)20(22,18(12)23)19(24)25-2/h3-11,17H,1-2H3/t17-,20+/m0/s1.
What are the key properties of methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate?
methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate has a molecular weight of 403.25 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 138979304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).