[3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate

C29H23NO6 — CID 108688321

IUPAC[3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2ccc(C)c(C)c2)c1
InChIInChI=1S/C29H23NO6/c1-16-11-12-21(13-17(16)2)30-26(20-8-6-9-22(14-20)35-18(3)31)25(28(33)29(30)34)27(32)24-15-19-7-4-5-10-23(19)36-24/h4-15,26,33H,1-3H3
InChIKeyCSAORTQCWOOJCC-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.76
Rot. Bonds5

About [3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate

[3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (PubChem CID 108688321) has the molecular formula C29H23NO6 and a molecular weight of 481.50 g/mol. Its IUPAC name is [3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
PubChem CID108688321
Molecular FormulaC29H23NO6
Molecular Weight481.50 g/mol
Exact Mass481.15
IUPAC Name[3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2ccc(C)c(C)c2)c1
InChIInChI=1S/C29H23NO6/c1-16-11-12-21(13-17(16)2)30-26(20-8-6-9-22(14-20)35-18(3)31)25(28(33)29(30)34)27(32)24-15-19-7-4-5-10-23(19)36-24/h4-15,26,33H,1-3H3
InChIKeyCSAORTQCWOOJCC-UHFFFAOYSA-N
XLogP5.76
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.76
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

3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638614
[3-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108688015
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1,2-bis(3-methylphenyl)-2H-pyrrol-5-one
CID 108618701
3-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108576998
ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699330
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108605018
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 108712554
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108631931
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108670699
3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108703518
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 108677135
methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 108598620

Frequently Asked Questions

What is the IUPAC name of [3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
The IUPAC name of [3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (CID 108688321) is [3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
The canonical SMILES for [3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is CC(=O)Oc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2ccc(C)c(C)c2)c1.
What is the InChIKey of [3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
The InChIKey is CSAORTQCWOOJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO6/c1-16-11-12-21(13-17(16)2)30-26(20-8-6-9-22(14-20)35-18(3)31)25(28(33)29(30)34)27(32)24-15-19-7-4-5-10-23(19)36-24/h4-15,26,33H,1-3H3.
What are the key properties of [3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
[3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate has a molecular weight of 481.50 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is sourced from PubChem (CID 108688321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).