3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one

C27H28N2O5 — CID 58365829

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCC(C)Oc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C27H28N2O5/c1-16(2)34-21-9-7-6-8-19(21)23-22(25(31)27(3,4)5)24(30)26(32)29(23)18-12-10-17(11-13-18)20-14-15-33-28-20/h6-16,23,30H,1-5H3
InChIKeyTZWPCYXDPVJIBL-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.64
Rot. Bonds6

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one (PubChem CID 58365829) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one
PubChem CID58365829
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCC(C)Oc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C27H28N2O5/c1-16(2)34-21-9-7-6-8-19(21)23-22(25(31)27(3,4)5)24(30)26(32)29(23)18-12-10-17(11-13-18)20-14-15-33-28-20/h6-16,23,30H,1-5H3
InChIKeyTZWPCYXDPVJIBL-UHFFFAOYSA-N
XLogP5.64
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one (CID 58365829) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one is CC(C)Oc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The InChIKey is TZWPCYXDPVJIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-16(2)34-21-9-7-6-8-19(21)23-22(25(31)27(3,4)5)24(30)26(32)29(23)18-12-10-17(11-13-18)20-14-15-33-28-20/h6-16,23,30H,1-5H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one has a molecular weight of 460.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 58365829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).