3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one

C31H28ClNO7 — CID 108720840

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C31H28ClNO7/c1-17(2)39-22-10-8-19(9-11-22)27-26(28(34)24-14-20-13-21(32)15-25(38-4)30(20)40-24)29(35)31(36)33(27)16-18-6-5-7-23(12-18)37-3/h5-15,17,27,35H,16H2,1-4H3
InChIKeyDTSUYGMLKWFZOM-UHFFFAOYSA-N
MW562.02 g/mol
LogP6.67
Rot. Bonds9

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one (PubChem CID 108720840) has the molecular formula C31H28ClNO7 and a molecular weight of 562.02 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
PubChem CID108720840
Molecular FormulaC31H28ClNO7
Molecular Weight562.02 g/mol
Exact Mass561.16
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C31H28ClNO7/c1-17(2)39-22-10-8-19(9-11-22)27-26(28(34)24-14-20-13-21(32)15-25(38-4)30(20)40-24)29(35)31(36)33(27)16-18-6-5-7-23(12-18)37-3/h5-15,17,27,35H,16H2,1-4H3
InChIKeyDTSUYGMLKWFZOM-UHFFFAOYSA-N
XLogP6.67
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108719363
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one
CID 108699982
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721535
methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108698939
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-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108694587
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
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108689756
2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108719362
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108640992
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-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one
CID 108699939

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one (CID 108720840) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one is COc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2ccc(OC(C)C)cc2)c1.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The InChIKey is DTSUYGMLKWFZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO7/c1-17(2)39-22-10-8-19(9-11-22)27-26(28(34)24-14-20-13-21(32)15-25(38-4)30(20)40-24)29(35)31(36)33(27)16-18-6-5-7-23(12-18)37-3/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-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one has a molecular weight of 562.02 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108720840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).