[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate

C24H18BrNO7 — CID 40877942

IUPAC[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C24H18BrNO7/c25-17-5-7-18(8-6-17)26-13-16(12-22(26)28)23(29)32-14-20(27)15-3-9-19(10-4-15)33-24(30)21-2-1-11-31-21/h1-11,16H,12-14H2/t16-/m0/s1
InChIKeyWMQUFXQNLJVEGA-INIZCTEOSA-N
MW512.31 g/mol
LogP4.04
Rot. Bonds7

About [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate

[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 40877942) has the molecular formula C24H18BrNO7 and a molecular weight of 512.31 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID40877942
Molecular FormulaC24H18BrNO7
Molecular Weight512.31 g/mol
Exact Mass511.03
IUPAC Name[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C24H18BrNO7/c25-17-5-7-18(8-6-17)26-13-16(12-22(26)28)23(29)32-14-20(27)15-3-9-19(10-4-15)33-24(30)21-2-1-11-31-21/h1-11,16H,12-14H2/t16-/m0/s1
InChIKeyWMQUFXQNLJVEGA-INIZCTEOSA-N
XLogP4.04
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 3840227
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1102129
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 98280667
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3611879
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 126007311
[2-(4-bromophenyl)-2-oxoethyl] 1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
CID 3119567
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 1095972
[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 11837717
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 98106940
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 40977140
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137219
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 40875686

Frequently Asked Questions

What is the IUPAC name of [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate (CID 40877942) is [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WMQUFXQNLJVEGA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H18BrNO7/c25-17-5-7-18(8-6-17)26-13-16(12-22(26)28)23(29)32-14-20(27)15-3-9-19(10-4-15)33-24(30)21-2-1-11-31-21/h1-11,16H,12-14H2/t16-/m0/s1.
What are the key properties of [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 512.31 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 40877942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).