4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C31H33NO4 — CID 108720402

IUPAC4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCC(C)Oc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H33NO4/c1-20(2)23-11-15-25(16-12-23)32-29(24-13-17-26(18-14-24)36-21(3)4)28(30(34)31(32)35)27(33)19-10-22-8-6-5-7-9-22/h5-9,11-18,20-21,29,34H,10,19H2,1-4H3
InChIKeyGUESDWWJAMFJPX-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.70
Rot. Bonds9

About 4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108720402) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID108720402
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCC(C)Oc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H33NO4/c1-20(2)23-11-15-25(16-12-23)32-29(24-13-17-26(18-14-24)36-21(3)4)28(30(34)31(32)35)27(33)19-10-22-8-6-5-7-9-22/h5-9,11-18,20-21,29,34H,10,19H2,1-4H3
InChIKeyGUESDWWJAMFJPX-UHFFFAOYSA-N
XLogP6.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720141
propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
CID 108678046
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108720361
1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108575965
1-(4-ethoxyphenyl)-4-hydroxy-3-propanoyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679927
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108602452
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108665456
2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108674640
1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108705734
1-(4-ethoxyphenyl)-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108606670
propan-2-yl 4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
CID 108673175

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 108720402) is 4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CC(C)Oc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is GUESDWWJAMFJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-20(2)23-11-15-25(16-12-23)32-29(24-13-17-26(18-14-24)36-21(3)4)28(30(34)31(32)35)27(33)19-10-22-8-6-5-7-9-22/h5-9,11-18,20-21,29,34H,10,19H2,1-4H3.
What are the key properties of 4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 483.61 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108720402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).