[4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate

C25H21NO6 — CID 108687653

IUPAC[4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
SMILESCCc1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C25H21NO6/c1-3-16-6-10-18(11-7-16)26-22(17-8-12-19(13-9-17)32-15(2)27)21(24(29)25(26)30)23(28)20-5-4-14-31-20/h4-14,22,29H,3H2,1-2H3
InChIKeyWFYGRDYATPHJLG-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.55
Rot. Bonds6

About [4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate

[4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (PubChem CID 108687653) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is [4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
PubChem CID108687653
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name[4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
SMILESCCc1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C25H21NO6/c1-3-16-6-10-18(11-7-16)26-22(17-8-12-19(13-9-17)32-15(2)27)21(24(29)25(26)30)23(28)20-5-4-14-31-20/h4-14,22,29H,3H2,1-2H3
InChIKeyWFYGRDYATPHJLG-UHFFFAOYSA-N
XLogP4.55
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(5-chloro-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108687667
[4-[3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108687670
[3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108688436
2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108594860
4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile
CID 108671162
1-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108606657
1-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108597781
3-(furan-2-carbonyl)-4-hydroxy-1-(4-methoxyphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584255
1-(3-chloro-4-methylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108666044
(2S)-2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1080434
3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108681577
(2S)-2-(4-ethylphenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 40929428

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
The IUPAC name of [4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (CID 108687653) is [4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
The canonical SMILES for [4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is CCc1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
The InChIKey is WFYGRDYATPHJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c1-3-16-6-10-18(11-7-16)26-22(17-8-12-19(13-9-17)32-15(2)27)21(24(29)25(26)30)23(28)20-5-4-14-31-20/h4-14,22,29H,3H2,1-2H3.
What are the key properties of [4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
[4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate has a molecular weight of 431.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is sourced from PubChem (CID 108687653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).