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

C27H27NO4S — CID 58366047

IUPAC4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one
SMILESCOCc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1
InChIInChI=1S/C27H27NO4S/c1-16(2)25(29)23-24(21-8-6-5-7-19(21)15-32-4)28(27(31)26(23)30)20-12-10-18(11-13-20)22-14-9-17(3)33-22/h5-14,16,24,30H,15H2,1-4H3
InChIKeyLNZKFLTWINZFJB-UHFFFAOYSA-N
MW461.58 g/mol
LogP6.00
Rot. Bonds7

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

4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 58366047) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one
PubChem CID58366047
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one
SMILESCOCc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1
InChIInChI=1S/C27H27NO4S/c1-16(2)25(29)23-24(21-8-6-5-7-19(21)15-32-4)28(27(31)26(23)30)20-12-10-18(11-13-20)22-14-9-17(3)33-22/h5-14,16,24,30H,15H2,1-4H3
InChIKeyLNZKFLTWINZFJB-UHFFFAOYSA-N
XLogP6.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-(4-phenylphenyl)-2H-pyrrol-5-one
CID 58366118
4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-(5-phenylthiophen-2-yl)-2H-pyrrol-5-one
CID 58366017
4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one
CID 58365440
4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-2H-pyrrol-5-one
CID 58365891
4-methoxy-2-(2-methoxyphenyl)-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one
CID 58366028
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-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-(4-thiophen-2-ylphenyl)-2H-pyrrol-5-one
CID 58365246
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 58045348
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-hydroxy-2-(2-methoxy-3-pyridinyl)-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365608
4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 58365902
4-hydroxy-1-(4-methylphenyl)-3-(2-methylpropanoyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108626461

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one (CID 58366047) is 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one is COCc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1.
What is the InChIKey of 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one?
The InChIKey is LNZKFLTWINZFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-16(2)25(29)23-24(21-8-6-5-7-19(21)15-32-4)28(27(31)26(23)30)20-12-10-18(11-13-20)22-14-9-17(3)33-22/h5-14,16,24,30H,15H2,1-4H3.
What are the key properties of 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one?
4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 461.58 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58366047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).