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

C27H27NO6 — CID 58366053

IUPAC3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1ccccc1OCCO
InChIInChI=1S/C27H27NO6/c1-27(2,3)25(31)22-23(20-6-4-5-7-21(20)34-15-13-29)28(26(32)24(22)30)19-10-8-17(9-11-19)18-12-14-33-16-18/h4-12,14,16,23,29-30H,13,15H2,1-3H3
InChIKeyZPGZYXSTCTWACC-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.83
Rot. Bonds7

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

3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 58366053) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one
PubChem CID58366053
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1ccccc1OCCO
InChIInChI=1S/C27H27NO6/c1-27(2,3)25(31)22-23(20-6-4-5-7-21(20)34-15-13-29)28(26(32)24(22)30)19-10-8-17(9-11-19)18-12-14-33-16-18/h4-12,14,16,23,29-30H,13,15H2,1-3H3
InChIKeyZPGZYXSTCTWACC-UHFFFAOYSA-N
XLogP4.83
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one (CID 58366053) is 3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one is CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1ccccc1OCCO.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one?
The InChIKey is ZPGZYXSTCTWACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-27(2,3)25(31)22-23(20-6-4-5-7-21(20)34-15-13-29)28(26(32)24(22)30)19-10-8-17(9-11-19)18-12-14-33-16-18/h4-12,14,16,23,29-30H,13,15H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 461.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58366053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).