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

C27H28N2O5 — CID 58366063

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3cc[nH]c3)cc2)C1c1ccccc1OCCO
InChIInChI=1S/C27H28N2O5/c1-27(2,3)25(32)22-23(20-6-4-5-7-21(20)34-15-14-30)29(26(33)24(22)31)19-10-8-17(9-11-19)18-12-13-28-16-18/h4-13,16,23,28,30-31H,14-15H2,1-3H3
InChIKeyZIELUYNQPOSPPU-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.57
Rot. Bonds7

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

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 58366063) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one
PubChem CID58366063
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3cc[nH]c3)cc2)C1c1ccccc1OCCO
InChIInChI=1S/C27H28N2O5/c1-27(2,3)25(32)22-23(20-6-4-5-7-21(20)34-15-14-30)29(26(33)24(22)31)19-10-8-17(9-11-19)18-12-13-28-16-18/h4-13,16,23,28,30-31H,14-15H2,1-3H3
InChIKeyZIELUYNQPOSPPU-UHFFFAOYSA-N
XLogP4.57
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one (CID 58366063) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one is CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3cc[nH]c3)cc2)C1c1ccccc1OCCO.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one?
The InChIKey is ZIELUYNQPOSPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-27(2,3)25(32)22-23(20-6-4-5-7-21(20)34-15-14-30)29(26(33)24(22)31)19-10-8-17(9-11-19)18-12-13-28-16-18/h4-13,16,23,28,30-31H,14-15H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 460.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58366063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).