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

C26H27NO4 — CID 108620847

IUPAC3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H27NO4/c1-5-14-27-22(16-10-12-18(13-11-16)26(2,3)4)21(24(29)25(27)30)23(28)20-15-17-8-6-7-9-19(17)31-20/h6-13,15,22,29H,5,14H2,1-4H3
InChIKeyNJCPGQHVBVETSO-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.72
Rot. Bonds5

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

3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one (PubChem CID 108620847) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
PubChem CID108620847
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H27NO4/c1-5-14-27-22(16-10-12-18(13-11-16)26(2,3)4)21(24(29)25(27)30)23(28)20-15-17-8-6-7-9-19(17)31-20/h6-13,15,22,29H,5,14H2,1-4H3
InChIKeyNJCPGQHVBVETSO-UHFFFAOYSA-N
XLogP5.72
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 1033522
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
CID 3973273
3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108615949
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-naphthalen-1-yl-2H-pyrrol-5-one
CID 108718623
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108635019
3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 5156084
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 5183818
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one
CID 108640583
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-propyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624291
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-pentyl-2H-pyrrol-5-one
CID 108648601
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate
CID 3652924
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3487299

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one (CID 108620847) is 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The InChIKey is NJCPGQHVBVETSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-5-14-27-22(16-10-12-18(13-11-16)26(2,3)4)21(24(29)25(27)30)23(28)20-15-17-8-6-7-9-19(17)31-20/h6-13,15,22,29H,5,14H2,1-4H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one has a molecular weight of 417.51 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108620847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).