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

C26H22BrNO6 — CID 98106940

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(Br)cc4)CC3=O)cc2)cc1
InChIInChI=1S/C26H22BrNO6/c1-32-21-10-12-23(13-11-21)34-22-8-6-20(7-9-22)28-15-18(14-25(28)30)26(31)33-16-24(29)17-2-4-19(27)5-3-17/h2-13,18H,14-16H2,1H3/t18-/m0/s1
InChIKeyAXESEMZBMRTLER-SFHVURJKSA-N
MW524.37 g/mol
LogP5.03
Rot. Bonds8

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

[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 98106940) has the molecular formula C26H22BrNO6 and a molecular weight of 524.37 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID98106940
Molecular FormulaC26H22BrNO6
Molecular Weight524.37 g/mol
Exact Mass523.06
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(Br)cc4)CC3=O)cc2)cc1
InChIInChI=1S/C26H22BrNO6/c1-32-21-10-12-23(13-11-21)34-22-8-6-20(7-9-22)28-15-18(14-25(28)30)26(31)33-16-24(29)17-2-4-19(27)5-3-17/h2-13,18H,14-16H2,1H3/t18-/m0/s1
InChIKeyAXESEMZBMRTLER-SFHVURJKSA-N
XLogP5.03
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.37
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1102129
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137219
[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 11837717
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 126007311
[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-methoxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498076
[2-(4-bromophenyl)-2-oxoethyl] 1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
CID 3119567
[2-(3-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 654046
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 40977140
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 3840227
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877942

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 98106940) is [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(Br)cc4)CC3=O)cc2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is AXESEMZBMRTLER-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22BrNO6/c1-32-21-10-12-23(13-11-21)34-22-8-6-20(7-9-22)28-15-18(14-25(28)30)26(31)33-16-24(29)17-2-4-19(27)5-3-17/h2-13,18H,14-16H2,1H3/t18-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 524.37 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 98106940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).