methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate

C30H24ClNO8 — CID 108698939

IUPACmethyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C30H24ClNO8/c1-37-21-6-4-5-18(12-21)25-24(26(33)22-13-19-11-20(31)14-23(38-2)28(19)40-22)27(34)29(35)32(25)15-16-7-9-17(10-8-16)30(36)39-3/h4-14,25,34H,15H2,1-3H3
InChIKeySXCQPDJWXFTEEE-UHFFFAOYSA-N
MW561.97 g/mol
LogP5.67
Rot. Bonds8

About methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate

methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate (PubChem CID 108698939) has the molecular formula C30H24ClNO8 and a molecular weight of 561.97 g/mol. Its IUPAC name is methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
PubChem CID108698939
Molecular FormulaC30H24ClNO8
Molecular Weight561.97 g/mol
Exact Mass561.12
IUPAC Namemethyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C30H24ClNO8/c1-37-21-6-4-5-18(12-21)25-24(26(33)22-13-19-11-20(31)14-23(38-2)28(19)40-22)27(34)29(35)32(25)15-16-7-9-17(10-8-16)30(36)39-3/h4-14,25,34H,15H2,1-3H3
InChIKeySXCQPDJWXFTEEE-UHFFFAOYSA-N
XLogP5.67
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.97
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108613736
4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
CID 108689581
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
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
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-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
CID 108713014
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108647986
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-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108694587
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721535

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The IUPAC name of 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) is methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The InChIKey is SXCQPDJWXFTEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO8/c1-37-21-6-4-5-18(12-21)25-24(26(33)22-13-19-11-20(31)14-23(38-2)28(19)40-22)27(34)29(35)32(25)15-16-7-9-17(10-8-16)30(36)39-3/h4-14,25,34H,15H2,1-3H3.
What are the key properties of methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate has a molecular weight of 561.97 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate is sourced from PubChem (CID 108698939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).