1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one

C32H30ClNO5 — CID 108720490

IUPAC1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCC(C)Oc1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H30ClNO5/c1-18(2)38-24-13-6-19(7-14-24)28-27(29(35)26-17-20-16-22(33)10-15-25(20)39-26)30(36)31(37)34(28)23-11-8-21(9-12-23)32(3,4)5/h6-18,28,36H,1-5H3
InChIKeyIEZNQMCYNVNAIN-UHFFFAOYSA-N
MW544.05 g/mol
LogP7.95
Rot. Bonds6

About 1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one

1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one (PubChem CID 108720490) has the molecular formula C32H30ClNO5 and a molecular weight of 544.05 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
PubChem CID108720490
Molecular FormulaC32H30ClNO5
Molecular Weight544.05 g/mol
Exact Mass543.18
IUPAC Name1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCC(C)Oc1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H30ClNO5/c1-18(2)38-24-13-6-19(7-14-24)28-27(29(35)26-17-20-16-22(33)10-15-25(20)39-26)30(36)31(37)34(28)23-11-8-21(9-12-23)32(3,4)5/h6-18,28,36H,1-5H3
InChIKeyIEZNQMCYNVNAIN-UHFFFAOYSA-N
XLogP7.95
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108720361
4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile
CID 108671611
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108708067
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108599174
[4-[3-(5-chloro-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108687667
2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108718145
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679684
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108673785
2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108620722
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674481
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679342
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108713186

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one (CID 108720490) is 1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one is CC(C)Oc1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The InChIKey is IEZNQMCYNVNAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClNO5/c1-18(2)38-24-13-6-19(7-14-24)28-27(29(35)26-17-20-16-22(33)10-15-25(20)39-26)30(36)31(37)34(28)23-11-8-21(9-12-23)32(3,4)5/h6-18,28,36H,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one has a molecular weight of 544.05 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108720490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).