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

C24H16N2O6 — CID 108688436

IUPAC[3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1
InChIInChI=1S/C24H16N2O6/c1-14(27)32-18-5-2-4-16(12-18)21-20(22(28)19-6-3-11-31-19)23(29)24(30)26(21)17-9-7-15(13-25)8-10-17/h2-12,21,29H,1H3
InChIKeyRPVYCNIWDBUPSU-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.86
Rot. Bonds5

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

[3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (PubChem CID 108688436) has the molecular formula C24H16N2O6 and a molecular weight of 428.40 g/mol. Its IUPAC name is [3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
PubChem CID108688436
Molecular FormulaC24H16N2O6
Molecular Weight428.40 g/mol
Exact Mass428.10
IUPAC Name[3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1
InChIInChI=1S/C24H16N2O6/c1-14(27)32-18-5-2-4-16(12-18)21-20(22(28)19-6-3-11-31-19)23(29)24(30)26(21)17-9-7-15(13-25)8-10-17/h2-12,21,29H,1H3
InChIKeyRPVYCNIWDBUPSU-UHFFFAOYSA-N
XLogP3.86
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile
CID 108671162
[3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate
CID 108688449
1-(4-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108577113
3-(furan-2-carbonyl)-4-hydroxy-1-(4-methoxyphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584255
methyl 4-[3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108666566
[4-[1-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108687653
3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108699097
1-(4-chlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584429
4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile
CID 108671611
3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108681577
3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108670553
1-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108597781

Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
The IUPAC name of [3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (CID 108688436) is [3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
The canonical SMILES for [3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is CC(=O)Oc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1.
What is the InChIKey of [3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
The InChIKey is RPVYCNIWDBUPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O6/c1-14(27)32-18-5-2-4-16(12-18)21-20(22(28)19-6-3-11-31-19)23(29)24(30)26(21)17-9-7-15(13-25)8-10-17/h2-12,21,29H,1H3.
What are the key properties of [3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
[3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate has a molecular weight of 428.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is sourced from PubChem (CID 108688436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).