3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one

C31H29ClN2O4 — CID 108710458

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCN(CC)c1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C31H29ClN2O4/c1-5-33(6-2)23-12-8-20(9-13-23)28-27(29(35)26-17-21-16-22(32)10-14-25(21)38-26)30(36)31(37)34(28)24-11-7-18(3)19(4)15-24/h7-17,28,36H,5-6H2,1-4H3
InChIKeyDZOKSCQHKYGPQF-UHFFFAOYSA-N
MW529.04 g/mol
LogP7.33
Rot. Bonds7

About 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108710458) has the molecular formula C31H29ClN2O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108710458
Molecular FormulaC31H29ClN2O4
Molecular Weight529.04 g/mol
Exact Mass528.18
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCN(CC)c1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C31H29ClN2O4/c1-5-33(6-2)23-12-8-20(9-13-23)28-27(29(35)26-17-21-16-22(32)10-14-25(21)38-26)30(36)31(37)34(28)24-11-7-18(3)19(4)15-24/h7-17,28,36H,5-6H2,1-4H3
InChIKeyDZOKSCQHKYGPQF-UHFFFAOYSA-N
XLogP7.33
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108605018
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108602779
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679684
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108708328
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108678737
3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108697204
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108678650
3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638614
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674481
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679255
3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108706343
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674742

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108710458) is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one is CCN(CC)c1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is DZOKSCQHKYGPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O4/c1-5-33(6-2)23-12-8-20(9-13-23)28-27(29(35)26-17-21-16-22(32)10-14-25(21)38-26)30(36)31(37)34(28)24-11-7-18(3)19(4)15-24/h7-17,28,36H,5-6H2,1-4H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 529.04 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108710458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).