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

C29H23ClN2O7 — CID 108667100

IUPACN-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
SMILESCOc1cccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2c2cccc(NC(C)=O)c2)c1
InChIInChI=1S/C29H23ClN2O7/c1-15(33)31-19-7-5-8-20(14-19)32-25(16-6-4-9-21(11-16)37-2)24(27(35)29(32)36)26(34)22-12-17-10-18(30)13-23(38-3)28(17)39-22/h4-14,25,35H,1-3H3,(H,31,33)
InChIKeyXDRGIXUBOJZGAG-UHFFFAOYSA-N
MW546.96 g/mol
LogP5.84
Rot. Bonds7

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

N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide (PubChem CID 108667100) has the molecular formula C29H23ClN2O7 and a molecular weight of 546.96 g/mol. Its IUPAC name is N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
PubChem CID108667100
Molecular FormulaC29H23ClN2O7
Molecular Weight546.96 g/mol
Exact Mass546.12
IUPAC NameN-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
SMILESCOc1cccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2c2cccc(NC(C)=O)c2)c1
InChIInChI=1S/C29H23ClN2O7/c1-15(33)31-19-7-5-8-20(14-19)32-25(16-6-4-9-21(11-16)37-2)24(27(35)29(32)36)26(34)22-12-17-10-18(30)13-23(38-3)28(17)39-22/h4-14,25,35H,1-3H3,(H,31,33)
InChIKeyXDRGIXUBOJZGAG-UHFFFAOYSA-N
XLogP5.84
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.96
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108706867
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)-2-(furan-2-yl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108652672
N-[4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetamide
CID 108591658
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108602611
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108618571
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108682201
N-[4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108706519
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)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108613736
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
ethyl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108697678

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide (CID 108667100) is N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide is COc1cccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2c2cccc(NC(C)=O)c2)c1.
What is the InChIKey of N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide?
The InChIKey is XDRGIXUBOJZGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O7/c1-15(33)31-19-7-5-8-20(14-19)32-25(16-6-4-9-21(11-16)37-2)24(27(35)29(32)36)26(34)22-12-17-10-18(30)13-23(38-3)28(17)39-22/h4-14,25,35H,1-3H3,(H,31,33).
What are the key properties of N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide?
N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide has a molecular weight of 546.96 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 108667100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).