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

C26H21Br2NO5 — CID 126007311

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2ccc(OCc3ccc(Br)cc3)cc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C26H21Br2NO5/c27-20-5-1-17(2-6-20)15-33-23-11-9-22(10-12-23)29-14-19(13-25(29)31)26(32)34-16-24(30)18-3-7-21(28)8-4-18/h1-12,19H,13-16H2/t19-/m0/s1
InChIKeyZPRANEXDIYOFEA-IBGZPJMESA-N
MW587.26 g/mol
LogP5.57
Rot. Bonds8

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

[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 126007311) has the molecular formula C26H21Br2NO5 and a molecular weight of 587.26 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID126007311
Molecular FormulaC26H21Br2NO5
Molecular Weight587.26 g/mol
Exact Mass584.98
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2ccc(OCc3ccc(Br)cc3)cc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C26H21Br2NO5/c27-20-5-1-17(2-6-20)15-33-23-11-9-22(10-12-23)29-14-19(13-25(29)31)26(32)34-16-24(30)18-3-7-21(28)8-4-18/h1-12,19H,13-16H2/t19-/m0/s1
InChIKeyZPRANEXDIYOFEA-IBGZPJMESA-N
XLogP5.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.26
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1102129
[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-(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-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877942
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 3840227
[2-(4-bromophenyl)-2-oxoethyl] 1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
CID 3119567
[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-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2924865
[2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 126007020

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 126007311) is [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(OCc3ccc(Br)cc3)cc2)C1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZPRANEXDIYOFEA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21Br2NO5/c27-20-5-1-17(2-6-20)15-33-23-11-9-22(10-12-23)29-14-19(13-25(29)31)26(32)34-16-24(30)18-3-7-21(28)8-4-18/h1-12,19H,13-16H2/t19-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 587.26 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 126007311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).