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

C28H22N2O5 — CID 108688449

IUPAC[3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1
InChIInChI=1S/C28H22N2O5/c1-18(31)35-23-9-5-8-21(16-23)26-25(24(32)15-12-19-6-3-2-4-7-19)27(33)28(34)30(26)22-13-10-20(17-29)11-14-22/h2-11,13-14,16,26,33H,12,15H2,1H3
InChIKeyQXFCGOSAAFUXJF-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.59
Rot. Bonds7

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

[3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate (PubChem CID 108688449) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is [3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate
PubChem CID108688449
Molecular FormulaC28H22N2O5
Molecular Weight466.49 g/mol
Exact Mass466.15
IUPAC Name[3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1
InChIInChI=1S/C28H22N2O5/c1-18(31)35-23-9-5-8-21(16-23)26-25(24(32)15-12-19-6-3-2-4-7-19)27(33)28(34)30(26)22-13-10-20(17-29)11-14-22/h2-11,13-14,16,26,33H,12,15H2,1H3
InChIKeyQXFCGOSAAFUXJF-UHFFFAOYSA-N
XLogP4.59
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.59
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-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
CID 108668132
[3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108688436
4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
CID 108668219
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzenesulfonamide
CID 108699545
4-hydroxy-2-(3-hydroxyphenyl)-1-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108647487
4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108713185
1-(4-fluorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108647226
1-benzyl-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 5056727
[3-[4-hydroxy-1-(4-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108688257
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145
2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid
CID 108666735

Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate?
The IUPAC name of [3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate (CID 108688449) is [3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate?
The canonical SMILES for [3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate is CC(=O)Oc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1.
What is the InChIKey of [3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate?
The InChIKey is QXFCGOSAAFUXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-18(31)35-23-9-5-8-21(16-23)26-25(24(32)15-12-19-6-3-2-4-7-19)27(33)28(34)30(26)22-13-10-20(17-29)11-14-22/h2-11,13-14,16,26,33H,12,15H2,1H3.
What are the key properties of [3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate?
[3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate has a molecular weight of 466.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate is sourced from PubChem (CID 108688449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).