(2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C25H26N2O5 — CID 28662166

IUPAC(2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C25H26N2O5/c1-4-31-18-11-9-16(10-12-18)22-21(24(29)25(30)27(22)14-13-26(2)3)23(28)20-15-17-7-5-6-8-19(17)32-20/h5-12,15,22,29H,4,13-14H2,1-3H3/t22-/m1/s1
InChIKeyMDOPFPSROPDHKI-JOCHJYFZSA-N
MW434.49 g/mol
LogP3.97
Rot. Bonds8

About (2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

(2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 28662166) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID28662166
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C25H26N2O5/c1-4-31-18-11-9-16(10-12-18)22-21(24(29)25(30)27(22)14-13-26(2)3)23(28)20-15-17-7-5-6-8-19(17)32-20/h5-12,15,22,29H,4,13-14H2,1-3H3/t22-/m1/s1
InChIKeyMDOPFPSROPDHKI-JOCHJYFZSA-N
XLogP3.97
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-benzofuran-2-carbonyl)-1-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108689277
3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108595435
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3487299
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 661074
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one
CID 3492920
3-(1-benzofuran-2-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 3274347
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 5183818
3-(1-benzofuran-2-carbonyl)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 3324353
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4865786
3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108615949
(2R)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 35043314
1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 2918514

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 28662166) is (2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of (2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is MDOPFPSROPDHKI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-4-31-18-11-9-16(10-12-18)22-21(24(29)25(30)27(22)14-13-26(2)3)23(28)20-15-17-7-5-6-8-19(17)32-20/h5-12,15,22,29H,4,13-14H2,1-3H3/t22-/m1/s1.
What are the key properties of (2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
(2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 434.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 28662166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).