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

C32H31NO6 — CID 108719362

IUPAC2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H31NO6/c1-32(2,3)22-14-12-20(13-15-22)27-26(28(34)25-17-21-9-7-11-24(38-5)30(21)39-25)29(35)31(36)33(27)18-19-8-6-10-23(16-19)37-4/h6-17,27,35H,18H2,1-5H3
InChIKeyJUBKRDNPTZEASC-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.53
Rot. Bonds7

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

2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one (PubChem CID 108719362) has the molecular formula C32H31NO6 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
PubChem CID108719362
Molecular FormulaC32H31NO6
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC Name2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H31NO6/c1-32(2,3)22-14-12-20(13-15-22)27-26(28(34)25-17-21-9-7-11-24(38-5)30(21)39-25)29(35)31(36)33(27)18-19-8-6-10-23(16-19)37-4/h6-17,27,35H,18H2,1-5H3
InChIKeyJUBKRDNPTZEASC-UHFFFAOYSA-N
XLogP6.53
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 ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108719363
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one
CID 108699982
4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
CID 108689581
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584966
1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4861955
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720840
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721535
(2R)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 35043314
2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108718320
1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4730149
methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate
CID 3443382

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one (CID 108719362) is 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one is COc1cccc(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)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The InChIKey is JUBKRDNPTZEASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO6/c1-32(2,3)22-14-12-20(13-15-22)27-26(28(34)25-17-21-9-7-11-24(38-5)30(21)39-25)29(35)31(36)33(27)18-19-8-6-10-23(16-19)37-4/h6-17,27,35H,18H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one has a molecular weight of 525.60 g/mol, XLogP of 6.53, 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)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108719362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).