3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one

C26H26ClNO5 — CID 108644002

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H26ClNO5/c1-5-10-28-22(16-8-6-15(7-9-16)14(2)3)21(24(30)26(28)31)23(29)19-12-17-11-18(27)13-20(32-4)25(17)33-19/h6-9,11-14,22,30H,5,10H2,1-4H3
InChIKeyXOSBJIYSHZZGEN-UHFFFAOYSA-N
MW467.95 g/mol
LogP6.21
Rot. Bonds7

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one (PubChem CID 108644002) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
PubChem CID108644002
Molecular FormulaC26H26ClNO5
Molecular Weight467.95 g/mol
Exact Mass467.15
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H26ClNO5/c1-5-10-28-22(16-8-6-15(7-9-16)14(2)3)21(24(30)26(28)31)23(29)19-12-17-11-18(27)13-20(32-4)25(17)33-19/h6-9,11-14,22,30H,5,10H2,1-4H3
InChIKeyXOSBJIYSHZZGEN-UHFFFAOYSA-N
XLogP6.21
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108641603
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643695
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108612875
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 108600645
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-propyl-2H-pyrrol-5-one
CID 108660648
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2H-pyrrol-5-one
CID 108600581
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108652237
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108583576
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108643280
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108595434
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634812
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 3949878

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one (CID 108644002) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one?
The InChIKey is XOSBJIYSHZZGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO5/c1-5-10-28-22(16-8-6-15(7-9-16)14(2)3)21(24(30)26(28)31)23(29)19-12-17-11-18(27)13-20(32-4)25(17)33-19/h6-9,11-14,22,30H,5,10H2,1-4H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one has a molecular weight of 467.95 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108644002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).