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

C33H33NO6 — CID 108719797

IUPAC2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C33H33NO6/c1-6-39-24-11-7-9-20(17-24)19-34-28(21-13-15-23(16-14-21)33(2,3)4)27(30(36)32(34)37)29(35)26-18-22-10-8-12-25(38-5)31(22)40-26/h7-18,28,36H,6,19H2,1-5H3
InChIKeyPBCTUACPQXAYED-UHFFFAOYSA-N
MW539.63 g/mol
LogP6.92
Rot. Bonds8

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

2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108719797) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID108719797
Molecular FormulaC33H33NO6
Molecular Weight539.63 g/mol
Exact Mass539.23
IUPAC Name2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C33H33NO6/c1-6-39-24-11-7-9-20(17-24)19-34-28(21-13-15-23(16-14-21)33(2,3)4)27(30(36)32(34)37)29(35)26-18-22-10-8-12-25(38-5)31(22)40-26/h7-18,28,36H,6,19H2,1-5H3
InChIKeyPBCTUACPQXAYED-UHFFFAOYSA-N
XLogP6.92
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 ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108719362
2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108719363
2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108718320
2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-propyl-2H-pyrrol-5-one
CID 108635777
2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108719778
1-benzyl-2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4861974
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one
CID 108699982
1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4730149
1-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108597796
2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-propoxyphenyl)-2H-pyrrol-5-one
CID 108718753
(2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 28748111
1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4861955

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 108719797) is 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is PBCTUACPQXAYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO6/c1-6-39-24-11-7-9-20(17-24)19-34-28(21-13-15-23(16-14-21)33(2,3)4)27(30(36)32(34)37)29(35)26-18-22-10-8-12-25(38-5)31(22)40-26/h7-18,28,36H,6,19H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 539.63 g/mol, XLogP of 6.92, 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)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108719797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).