2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate

C25H27NO5 — CID 108714299

IUPAC2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
SMILESCCC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)OCC(C)C)cc2)C1c1cccc(C)c1
InChIInChI=1S/C25H27NO5/c1-5-20(27)21-22(18-8-6-7-16(4)13-18)26(24(29)23(21)28)19-11-9-17(10-12-19)25(30)31-14-15(2)3/h6-13,15,22,28H,5,14H2,1-4H3
InChIKeyIATBXILRFWIZAM-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.69
Rot. Bonds7

About 2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate

2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate (PubChem CID 108714299) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
PubChem CID108714299
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
SMILESCCC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)OCC(C)C)cc2)C1c1cccc(C)c1
InChIInChI=1S/C25H27NO5/c1-5-20(27)21-22(18-8-6-7-16(4)13-18)26(24(29)23(21)28)19-11-9-17(10-12-19)25(30)31-14-15(2)3/h6-13,15,22,28H,5,14H2,1-4H3
InChIKeyIATBXILRFWIZAM-UHFFFAOYSA-N
XLogP4.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682011
1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108669941
2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714258
2-methylpropyl 4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714308
1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108669944
1-(3-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108618551
2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
CID 108722128
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108713606
2-methylpropyl 4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714262
1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108584077
2-(3-ethoxyphenyl)-4-hydroxy-1-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108596064
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate?
The IUPAC name of 2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate (CID 108714299) is 2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate is CCC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)OCC(C)C)cc2)C1c1cccc(C)c1.
What is the InChIKey of 2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate?
The InChIKey is IATBXILRFWIZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-5-20(27)21-22(18-8-6-7-16(4)13-18)26(24(29)23(21)28)19-11-9-17(10-12-19)25(30)31-14-15(2)3/h6-13,15,22,28H,5,14H2,1-4H3.
What are the key properties of 2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate?
2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate has a molecular weight of 421.49 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108714299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).