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

C26H26ClNO6 — CID 108643695

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H26ClNO6/c1-14(2)15-5-7-16(8-6-15)22-21(24(30)26(31)28(22)9-10-32-3)23(29)19-12-17-11-18(27)13-20(33-4)25(17)34-19/h5-8,11-14,22,30H,9-10H2,1-4H3
InChIKeyXDKDWPJPQQSZSI-UHFFFAOYSA-N
MW483.95 g/mol
LogP5.44
Rot. Bonds8

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108643695) has the molecular formula C26H26ClNO6 and a molecular weight of 483.95 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID108643695
Molecular FormulaC26H26ClNO6
Molecular Weight483.95 g/mol
Exact Mass483.14
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H26ClNO6/c1-14(2)15-5-7-16(8-6-15)22-21(24(30)26(31)28(22)9-10-32-3)23(29)19-12-17-11-18(27)13-20(33-4)25(17)34-19/h5-8,11-14,22,30H,9-10H2,1-4H3
InChIKeyXDKDWPJPQQSZSI-UHFFFAOYSA-N
XLogP5.44
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108644002
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)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108665111
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-2-(4-methoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108612875
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108650497
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)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 108600645
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-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643768
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
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(4-methoxyphenoxy)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108699026

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is COCCN1C(=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-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is XDKDWPJPQQSZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO6/c1-14(2)15-5-7-16(8-6-15)22-21(24(30)26(31)28(22)9-10-32-3)23(29)19-12-17-11-18(27)13-20(33-4)25(17)34-19/h5-8,11-14,22,30H,9-10H2,1-4H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 483.95 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108643695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).