2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C26H27BrN2O7 — CID 4866205

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O
InChIInChI=1S/C26H27BrN2O7/c1-28(2)9-6-10-29-21(15-11-16(27)22(30)18(13-15)35-4)20(24(32)26(29)33)23(31)19-12-14-7-5-8-17(34-3)25(14)36-19/h5,7-8,11-13,21,30,32H,6,9-10H2,1-4H3
InChIKeyOATUBAMROPCLJN-UHFFFAOYSA-N
MW559.41 g/mol
LogP4.45
Rot. Bonds9

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4866205) has the molecular formula C26H27BrN2O7 and a molecular weight of 559.41 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID4866205
Molecular FormulaC26H27BrN2O7
Molecular Weight559.41 g/mol
Exact Mass558.10
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O
InChIInChI=1S/C26H27BrN2O7/c1-28(2)9-6-10-29-21(15-11-16(27)22(30)18(13-15)35-4)20(24(32)26(29)33)23(31)19-12-14-7-5-8-17(34-3)25(14)36-19/h5,7-8,11-13,21,30,32H,6,9-10H2,1-4H3
InChIKeyOATUBAMROPCLJN-UHFFFAOYSA-N
XLogP4.45
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 3779705
(2R)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 35043314
(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 1289058
(2R)-1-[3-(dimethylamino)propyl]-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 28747485
1-[3-(diethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 3474986
2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 3885831
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 3949878
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 44865236
2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4866278
3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 5187315
4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-pentyl-2H-pyrrol-5-one
CID 108617889

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is OATUBAMROPCLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O7/c1-28(2)9-6-10-29-21(15-11-16(27)22(30)18(13-15)35-4)20(24(32)26(29)33)23(31)19-12-14-7-5-8-17(34-3)25(14)36-19/h5,7-8,11-13,21,30,32H,6,9-10H2,1-4H3.
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 559.41 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4866205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).