2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C32H31NO6 — CID 108718320

IUPAC2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H31NO6/c1-6-38-23-16-14-22(15-17-23)33-27(19-10-12-21(13-11-19)32(2,3)4)26(29(35)31(33)36)28(34)25-18-20-8-7-9-24(37-5)30(20)39-25/h7-18,27,35H,6H2,1-5H3
InChIKeyZIBJTVVAPYRDBL-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.92
Rot. Bonds7

About 2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108718320) has the molecular formula C32H31NO6 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID108718320
Molecular FormulaC32H31NO6
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC Name2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H31NO6/c1-6-38-23-16-14-22(15-17-23)33-27(19-10-12-21(13-11-19)32(2,3)4)26(29(35)31(33)36)28(34)25-18-20-8-7-9-24(37-5)30(20)39-25/h7-18,27,35H,6H2,1-5H3
InChIKeyZIBJTVVAPYRDBL-UHFFFAOYSA-N
XLogP6.92
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108703909
1-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108575793
2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108719797
1-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108597796
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108576223
2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one
CID 108718753
2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-propyl-2H-pyrrol-5-one
CID 108635777
1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108717711
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108677874
2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-phenyl-2H-pyrrol-5-one
CID 108649237
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108703561
methyl 4-[2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108683418

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 108718320) is 2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is ZIBJTVVAPYRDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO6/c1-6-38-23-16-14-22(15-17-23)33-27(19-10-12-21(13-11-19)32(2,3)4)26(29(35)31(33)36)28(34)25-18-20-8-7-9-24(37-5)30(20)39-25/h7-18,27,35H,6H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 525.60 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108718320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).