2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C27H29BrN2O4 — CID 4864246

IUPAC2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cc(C)ccc3o2)C1c1cccc(Br)c1
InChIInChI=1S/C27H29BrN2O4/c1-4-29(5-2)12-7-13-30-24(18-8-6-9-20(28)15-18)23(26(32)27(30)33)25(31)22-16-19-14-17(3)10-11-21(19)34-22/h6,8-11,14-16,24,32H,4-5,7,12-13H2,1-3H3
InChIKeyJWLSKGBQJRETHT-UHFFFAOYSA-N
MW525.44 g/mol
LogP5.81
Rot. Bonds9

About 2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4864246) has the molecular formula C27H29BrN2O4 and a molecular weight of 525.44 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID4864246
Molecular FormulaC27H29BrN2O4
Molecular Weight525.44 g/mol
Exact Mass524.13
IUPAC Name2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cc(C)ccc3o2)C1c1cccc(Br)c1
InChIInChI=1S/C27H29BrN2O4/c1-4-29(5-2)12-7-13-30-24(18-8-6-9-20(28)15-18)23(26(32)27(30)33)25(31)22-16-19-14-17(3)10-11-21(19)34-22/h6,8-11,14-16,24,32H,4-5,7,12-13H2,1-3H3
InChIKeyJWLSKGBQJRETHT-UHFFFAOYSA-N
XLogP5.81
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 4864233
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108620138
3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108660810
3-(1-benzofuran-2-carbonyl)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 3324353
3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 3492925
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 108640305
3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108595435
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108611967
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108635063
[3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108611276
2-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3272996
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 5183818

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 4864246) is 2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cc(C)ccc3o2)C1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is JWLSKGBQJRETHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O4/c1-4-29(5-2)12-7-13-30-24(18-8-6-9-20(28)15-18)23(26(32)27(30)33)25(31)22-16-19-14-17(3)10-11-21(19)34-22/h6,8-11,14-16,24,32H,4-5,7,12-13H2,1-3H3.
What are the key properties of 2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 525.44 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4864246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).