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

C29H25ClN2O5 — CID 108580942

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cccc(C)c4)C3c3ccc(N(C)C)cc3)oc12
InChIInChI=1S/C29H25ClN2O5/c1-16-6-5-7-21(12-16)32-25(17-8-10-20(11-9-17)31(2)3)24(27(34)29(32)35)26(33)22-14-18-13-19(30)15-23(36-4)28(18)37-22/h5-15,25,34H,1-4H3
InChIKeyOZUZTVMMBIQGAT-UHFFFAOYSA-N
MW516.98 g/mol
LogP6.25
Rot. Bonds6

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one (PubChem CID 108580942) has the molecular formula C29H25ClN2O5 and a molecular weight of 516.98 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
PubChem CID108580942
Molecular FormulaC29H25ClN2O5
Molecular Weight516.98 g/mol
Exact Mass516.15
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cccc(C)c4)C3c3ccc(N(C)C)cc3)oc12
InChIInChI=1S/C29H25ClN2O5/c1-16-6-5-7-21(12-16)32-25(17-8-10-20(11-9-17)31(2)3)24(27(34)29(32)35)26(33)22-14-18-13-19(30)15-23(36-4)28(18)37-22/h5-15,25,34H,1-4H3
InChIKeyOZUZTVMMBIQGAT-UHFFFAOYSA-N
XLogP6.25
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.98
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(5-methylfuran-2-yl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108658289
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
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)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 108707461
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108715537
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
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)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108639336
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629085
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108581507
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

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one (CID 108580942) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cccc(C)c4)C3c3ccc(N(C)C)cc3)oc12.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is OZUZTVMMBIQGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O5/c1-16-6-5-7-21(12-16)32-25(17-8-10-20(11-9-17)31(2)3)24(27(34)29(32)35)26(33)22-14-18-13-19(30)15-23(36-4)28(18)37-22/h5-15,25,34H,1-4H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 516.98 g/mol, XLogP of 6.25, 6 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)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108580942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).