3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one

C31H28ClNO6 — CID 108670482

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(OCC(C)C)cc4)C3c3cccc(C)c3)oc12
InChIInChI=1S/C31H28ClNO6/c1-17(2)16-38-23-10-8-22(9-11-23)33-27(19-7-5-6-18(3)12-19)26(29(35)31(33)36)28(34)24-14-20-13-21(32)15-25(37-4)30(20)39-24/h5-15,17,27,35H,16H2,1-4H3
InChIKeyDYJGKNWVJSVYHT-UHFFFAOYSA-N
MW546.02 g/mol
LogP7.22
Rot. Bonds8

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 108670482) has the molecular formula C31H28ClNO6 and a molecular weight of 546.02 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
PubChem CID108670482
Molecular FormulaC31H28ClNO6
Molecular Weight546.02 g/mol
Exact Mass545.16
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(OCC(C)C)cc4)C3c3cccc(C)c3)oc12
InChIInChI=1S/C31H28ClNO6/c1-17(2)16-38-23-10-8-22(9-11-23)33-27(19-7-5-6-18(3)12-19)26(29(35)31(33)36)28(34)24-14-20-13-21(32)15-25(37-4)30(20)39-24/h5-15,17,27,35H,16H2,1-4H3
InChIKeyDYJGKNWVJSVYHT-UHFFFAOYSA-N
XLogP7.22
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.02
LogP ≤ 57.22
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-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one
CID 108714580
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108670569
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108618571
4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
CID 108576398
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108698765
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108658289
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
CID 108713014
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108580942
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108682288
1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108618657
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(4-chlorophenyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 108677440
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108677875

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one (CID 108670482) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(OCC(C)C)cc4)C3c3cccc(C)c3)oc12.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one?
The InChIKey is DYJGKNWVJSVYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO6/c1-17(2)16-38-23-10-8-22(9-11-23)33-27(19-7-5-6-18(3)12-19)26(29(35)31(33)36)28(34)24-14-20-13-21(32)15-25(37-4)30(20)39-24/h5-15,17,27,35H,16H2,1-4H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 546.02 g/mol, XLogP of 7.22, 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-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108670482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).