1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

C26H20ClNO6S — CID 108687152

IUPAC1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2sccc2C)cc1Cl
InChIInChI=1S/C26H20ClNO6S/c1-13-9-10-35-25(13)21-20(22(29)19-11-14-5-4-6-18(33-3)24(14)34-19)23(30)26(31)28(21)15-7-8-17(32-2)16(27)12-15/h4-12,21,30H,1-3H3
InChIKeyDIJJGZUXWGDXJU-UHFFFAOYSA-N
MW509.97 g/mol
LogP6.26
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (PubChem CID 108687152) has the molecular formula C26H20ClNO6S and a molecular weight of 509.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
PubChem CID108687152
Molecular FormulaC26H20ClNO6S
Molecular Weight509.97 g/mol
Exact Mass509.07
IUPAC Name1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2sccc2C)cc1Cl
InChIInChI=1S/C26H20ClNO6S/c1-13-9-10-35-25(13)21-20(22(29)19-11-14-5-4-6-18(33-3)24(14)34-19)23(30)26(31)28(21)15-7-8-17(32-2)16(27)12-15/h4-12,21,30H,1-3H3
InChIKeyDIJJGZUXWGDXJU-UHFFFAOYSA-N
XLogP6.26
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108610318
1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108669091
1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108655186
1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108609361
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108610840
1-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108633351
1-(3,5-dichlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108681853
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108576223
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108610755
1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108638141
1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108618657
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108677874

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (CID 108687152) is 1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is COc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2sccc2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The InChIKey is DIJJGZUXWGDXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO6S/c1-13-9-10-35-25(13)21-20(22(29)19-11-14-5-4-6-18(33-3)24(14)34-19)23(30)26(31)28(21)15-7-8-17(32-2)16(27)12-15/h4-12,21,30H,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one has a molecular weight of 509.97 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108687152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).