3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one

C26H27BrN2O6 — CID 5187315

IUPAC3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C26H27BrN2O6/c1-4-28(5-2)10-11-29-22(16-12-17(27)23(30)19(14-16)34-3)21(25(32)26(29)33)24(31)20-13-15-8-6-7-9-18(15)35-20/h6-9,12-14,22,30,32H,4-5,10-11H2,1-3H3
InChIKeyHHIVFUURPFFJPP-UHFFFAOYSA-N
MW543.41 g/mol
LogP4.83
Rot. Bonds9

About 3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 5187315) has the molecular formula C26H27BrN2O6 and a molecular weight of 543.41 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID5187315
Molecular FormulaC26H27BrN2O6
Molecular Weight543.41 g/mol
Exact Mass542.11
IUPAC Name3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C26H27BrN2O6/c1-4-28(5-2)10-11-29-22(16-12-17(27)23(30)19(14-16)34-3)21(25(32)26(29)33)24(31)20-13-15-8-6-7-9-18(15)35-20/h6-9,12-14,22,30,32H,4-5,10-11H2,1-3H3
InChIKeyHHIVFUURPFFJPP-UHFFFAOYSA-N
XLogP4.83
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.41
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3719655
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)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 5183818
(2R)-3-(1-benzofuran-2-carbonyl)-1-[3-(diethylamino)propyl]-2-(2,5-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 28664673
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
3-(1-benzofuran-2-carbonyl)-1-[3-(diethylamino)propyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
CID 3324347
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735374
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
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108690078
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4866406
(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 28748115
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 4866413

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one (CID 5187315) is 3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is HHIVFUURPFFJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O6/c1-4-28(5-2)10-11-29-22(16-12-17(27)23(30)19(14-16)34-3)21(25(32)26(29)33)24(31)20-13-15-8-6-7-9-18(15)35-20/h6-9,12-14,22,30,32H,4-5,10-11H2,1-3H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 543.41 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 5187315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).