2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one

C25H22BrNO6 — CID 5108665

IUPAC2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H22BrNO6/c1-31-18-10-5-15(14-20(18)32-2)11-12-27-22(16-6-8-17(26)9-7-16)21(24(29)25(27)30)23(28)19-4-3-13-33-19/h3-10,13-14,22,29H,11-12H2,1-2H3
InChIKeyXBPAONRUQAUNGJ-UHFFFAOYSA-N
MW512.36 g/mol
LogP4.88
Rot. Bonds8

About 2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one

2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 5108665) has the molecular formula C25H22BrNO6 and a molecular weight of 512.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID5108665
Molecular FormulaC25H22BrNO6
Molecular Weight512.36 g/mol
Exact Mass511.06
IUPAC Name2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H22BrNO6/c1-31-18-10-5-15(14-20(18)32-2)11-12-27-22(16-6-8-17(26)9-7-16)21(24(29)25(27)30)23(28)19-4-3-13-33-19/h3-10,13-14,22,29H,11-12H2,1-2H3
InChIKeyXBPAONRUQAUNGJ-UHFFFAOYSA-N
XLogP4.88
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4244716
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 3154115
2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 3401778
2-(2,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3339500
2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 661728
(2R)-2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1322015
(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 40920620
2-(3-ethoxy-4-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108615487
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 1153281
(2S)-2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 6980522
3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 3401787

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 5108665) is 2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is XBPAONRUQAUNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO6/c1-31-18-10-5-15(14-20(18)32-2)11-12-27-22(16-6-8-17(26)9-7-16)21(24(29)25(27)30)23(28)19-4-3-13-33-19/h3-10,13-14,22,29H,11-12H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 512.36 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 5108665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).