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

C33H33NO6 — CID 108718753

IUPAC2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one
SMILESCCCOc1ccccc1N1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H33NO6/c1-6-18-39-24-12-8-7-11-23(24)34-28(20-14-16-22(17-15-20)33(2,3)4)27(30(36)32(34)37)29(35)26-19-21-10-9-13-25(38-5)31(21)40-26/h7-17,19,28,36H,6,18H2,1-5H3
InChIKeyTZUYAWKDAXYREL-UHFFFAOYSA-N
MW539.63 g/mol
LogP7.31
Rot. Bonds8

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

2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108718753) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one
PubChem CID108718753
Molecular FormulaC33H33NO6
Molecular Weight539.63 g/mol
Exact Mass539.23
IUPAC Name2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one
SMILESCCCOc1ccccc1N1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H33NO6/c1-6-18-39-24-12-8-7-11-23(24)34-28(20-14-16-22(17-15-20)33(2,3)4)27(30(36)32(34)37)29(35)26-19-21-10-9-13-25(38-5)31(21)40-26/h7-17,19,28,36H,6,18H2,1-5H3
InChIKeyTZUYAWKDAXYREL-UHFFFAOYSA-N
XLogP7.31
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108718320
4-hydroxy-1-(2-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108638487
2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108642364
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108704431
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
2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-phenyl-2H-pyrrol-5-one
CID 108649237
2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108719797
2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108719362
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 4730200
methyl 2-[2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5261108
1-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108597796
2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 4866241

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one (CID 108718753) is 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one is CCCOc1ccccc1N1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is TZUYAWKDAXYREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO6/c1-6-18-39-24-12-8-7-11-23(24)34-28(20-14-16-22(17-15-20)33(2,3)4)27(30(36)32(34)37)29(35)26-19-21-10-9-13-25(38-5)31(21)40-26/h7-17,19,28,36H,6,18H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 539.63 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108718753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).