3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one

C22H18BrNO5 — CID 3492925

IUPAC3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccc(Br)c1
InChIInChI=1S/C22H18BrNO5/c1-28-10-9-24-19(14-6-4-7-15(23)11-14)18(21(26)22(24)27)20(25)17-12-13-5-2-3-8-16(13)29-17/h2-8,11-12,19,26H,9-10H2,1H3
InChIKeyXXKICWNMHNVQGL-UHFFFAOYSA-N
MW456.29 g/mol
LogP4.42
Rot. Bonds6

About 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (PubChem CID 3492925) has the molecular formula C22H18BrNO5 and a molecular weight of 456.29 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
PubChem CID3492925
Molecular FormulaC22H18BrNO5
Molecular Weight456.29 g/mol
Exact Mass455.04
IUPAC Name3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccc(Br)c1
InChIInChI=1S/C22H18BrNO5/c1-28-10-9-24-19(14-6-4-7-15(23)11-14)18(21(26)22(24)27)20(25)17-12-13-5-2-3-8-16(13)29-17/h2-8,11-12,19,26H,9-10H2,1H3
InChIKeyXXKICWNMHNVQGL-UHFFFAOYSA-N
XLogP4.42
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 40637989
2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 2949573
3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 5156084
3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 3493234
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 5156087
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108636461
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 108640305
3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 5156083
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108613168
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108663929
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108646968
3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 5164311

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (CID 3492925) is 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccc(Br)c1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The InChIKey is XXKICWNMHNVQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO5/c1-28-10-9-24-19(14-6-4-7-15(23)11-14)18(21(26)22(24)27)20(25)17-12-13-5-2-3-8-16(13)29-17/h2-8,11-12,19,26H,9-10H2,1H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one has a molecular weight of 456.29 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3492925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).