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

C29H22ClNO7 — CID 108697333

IUPACmethyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H22ClNO7/c1-36-21-10-7-17(8-11-21)25-24(26(32)23-14-19-13-20(30)9-12-22(19)38-23)27(33)28(34)31(25)15-16-3-5-18(6-4-16)29(35)37-2/h3-14,25,33H,15H2,1-2H3
InChIKeyGCMJKDMGCHGSRW-UHFFFAOYSA-N
MW531.95 g/mol
LogP5.66
Rot. Bonds7

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

methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate (PubChem CID 108697333) has the molecular formula C29H22ClNO7 and a molecular weight of 531.95 g/mol. Its IUPAC name is methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
PubChem CID108697333
Molecular FormulaC29H22ClNO7
Molecular Weight531.95 g/mol
Exact Mass531.11
IUPAC Namemethyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H22ClNO7/c1-36-21-10-7-17(8-11-21)25-24(26(32)23-14-19-13-20(30)9-12-22(19)38-23)27(33)28(34)31(25)15-16-3-5-18(6-4-16)29(35)37-2/h3-14,25,33H,15H2,1-2H3
InChIKeyGCMJKDMGCHGSRW-UHFFFAOYSA-N
XLogP5.66
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.95
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108612789
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108578328
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-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720754
3-(1-benzofuran-2-carbonyl)-1-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108689277
methyl 4-[[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108697313
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108616236
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108643001
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108600351
3-(1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108701295
[4-[3-(5-chloro-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108687667
2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108620722

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate (CID 108697333) is methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The InChIKey is GCMJKDMGCHGSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO7/c1-36-21-10-7-17(8-11-21)25-24(26(32)23-14-19-13-20(30)9-12-22(19)38-23)27(33)28(34)31(25)15-16-3-5-18(6-4-16)29(35)37-2/h3-14,25,33H,15H2,1-2H3.
What are the key properties of methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate has a molecular weight of 531.95 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate is sourced from PubChem (CID 108697333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).