(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one

C18H16BrNO7 — CID 40920620

IUPAC(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
SMILESCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)cc(Br)c1O
InChIInChI=1S/C18H16BrNO7/c1-26-12-8-9(7-10(19)15(12)22)14-13(16(23)11-3-2-6-27-11)17(24)18(25)20(14)4-5-21/h2-3,6-8,14,21-22,24H,4-5H2,1H3/t14-/m1/s1
InChIKeyMDRPEFSFHPQPMM-CQSZACIVSA-N
MW438.23 g/mol
LogP2.33
Rot. Bonds6

About (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one

(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one (PubChem CID 40920620) has the molecular formula C18H16BrNO7 and a molecular weight of 438.23 g/mol. Its IUPAC name is (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
PubChem CID40920620
Molecular FormulaC18H16BrNO7
Molecular Weight438.23 g/mol
Exact Mass437.01
IUPAC Name(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
SMILESCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)cc(Br)c1O
InChIInChI=1S/C18H16BrNO7/c1-26-12-8-9(7-10(19)15(12)22)14-13(16(23)11-3-2-6-27-11)17(24)18(25)20(14)4-5-21/h2-3,6-8,14,21-22,24H,4-5H2,1H3/t14-/m1/s1
InChIKeyMDRPEFSFHPQPMM-CQSZACIVSA-N
XLogP2.33
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
CID 40921277
2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 5108665
(2R)-2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1322015
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4730207
1-benzyl-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3387017
1-benzyl-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3152749
2-(3-ethoxy-4-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108615487
3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 3401787
2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 661728
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4866205
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 7432209

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one (CID 40920620) is (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one is COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)cc(Br)c1O.
What is the InChIKey of (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
The InChIKey is MDRPEFSFHPQPMM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16BrNO7/c1-26-12-8-9(7-10(19)15(12)22)14-13(16(23)11-3-2-6-27-11)17(24)18(25)20(14)4-5-21/h2-3,6-8,14,21-22,24H,4-5H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one has a molecular weight of 438.23 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 40920620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).