1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one

C33H26N2O5 — CID 108714231

IUPAC1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(Nc5ccccc5)cc4)C3c3cccc(C)c3)oc12
InChIInChI=1S/C33H26N2O5/c1-20-8-6-9-21(18-20)29-28(30(36)27-19-22-10-7-13-26(39-2)32(22)40-27)31(37)33(38)35(29)25-16-14-24(15-17-25)34-23-11-4-3-5-12-23/h3-19,29,34,37H,1-2H3
InChIKeyBVRRSKKJLGDMBO-UHFFFAOYSA-N
MW530.58 g/mol
LogP7.28
Rot. Bonds7

About 1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one

1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one (PubChem CID 108714231) has the molecular formula C33H26N2O5 and a molecular weight of 530.58 g/mol. Its IUPAC name is 1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
PubChem CID108714231
Molecular FormulaC33H26N2O5
Molecular Weight530.58 g/mol
Exact Mass530.18
IUPAC Name1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(Nc5ccccc5)cc4)C3c3cccc(C)c3)oc12
InChIInChI=1S/C33H26N2O5/c1-20-8-6-9-21(18-20)29-28(30(36)27-19-22-10-7-13-26(39-2)32(22)40-27)31(37)33(38)35(29)25-16-14-24(15-17-25)34-23-11-4-3-5-12-23/h3-19,29,34,37H,1-2H3
InChIKeyBVRRSKKJLGDMBO-UHFFFAOYSA-N
XLogP7.28
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108618657
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one
CID 108669873
1-(3,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584183
1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108638141
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108576223
1-(2,5-dimethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108638744
4-hydroxy-1-(2-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108638487
2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-phenyl-2H-pyrrol-5-one
CID 108649237
2-(2-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108645024
1-(3,5-dichlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108681853
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108677874
ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699286

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one (CID 108714231) is 1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(Nc5ccccc5)cc4)C3c3cccc(C)c3)oc12.
What is the InChIKey of 1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is BVRRSKKJLGDMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O5/c1-20-8-6-9-21(18-20)29-28(30(36)27-19-22-10-7-13-26(39-2)32(22)40-27)31(37)33(38)35(29)25-16-14-24(15-17-25)34-23-11-4-3-5-12-23/h3-19,29,34,37H,1-2H3.
What are the key properties of 1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?
1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 530.58 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilinophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108714231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).