4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one

C26H22F3NO4S — CID 58366143

IUPAC4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
SMILESCc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)C3c3ccccc3OC(F)(F)F)cc2)cs1
InChIInChI=1S/C26H22F3NO4S/c1-14(2)23(31)21-22(19-6-4-5-7-20(19)34-26(27,28)29)30(25(33)24(21)32)18-10-8-16(9-11-18)17-12-15(3)35-13-17/h4-14,22,32H,1-3H3
InChIKeySNSVHEAVRRVBRW-UHFFFAOYSA-N
MW501.53 g/mol
LogP6.75
Rot. Bonds6

About 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one

4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 58366143) has the molecular formula C26H22F3NO4S and a molecular weight of 501.53 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
PubChem CID58366143
Molecular FormulaC26H22F3NO4S
Molecular Weight501.53 g/mol
Exact Mass501.12
IUPAC Name4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
SMILESCc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)C3c3ccccc3OC(F)(F)F)cc2)cs1
InChIInChI=1S/C26H22F3NO4S/c1-14(2)23(31)21-22(19-6-4-5-7-20(19)34-26(27,28)29)30(25(33)24(21)32)18-10-8-16(9-11-18)17-12-15(3)35-13-17/h4-14,22,32H,1-3H3
InChIKeySNSVHEAVRRVBRW-UHFFFAOYSA-N
XLogP6.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one
CID 58365292
4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808503
2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365495
4-hydroxy-2-(2-methoxyphenyl)-3-(2-methylpropanoyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-2H-pyrrol-5-one
CID 58365528
4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365663
4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-(4-phenylphenyl)-2H-pyrrol-5-one
CID 58366118
2-[2-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365611
1-(1-benzothiophen-5-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 58366130
2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile
CID 58366083
4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one
CID 58366047
4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 91808535
3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 162558801

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (CID 58366143) is 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)C3c3ccccc3OC(F)(F)F)cc2)cs1.
What is the InChIKey of 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The InChIKey is SNSVHEAVRRVBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4S/c1-14(2)23(31)21-22(19-6-4-5-7-20(19)34-26(27,28)29)30(25(33)24(21)32)18-10-8-16(9-11-18)17-12-15(3)35-13-17/h4-14,22,32H,1-3H3.
What are the key properties of 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 501.53 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58366143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).