[4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate

C22H18ClN3O5 — CID 11561248

IUPAC[4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3c2nc(Cl)n3C)cc1
InChIInChI=1S/C22H18ClN3O5/c1-12(27)30-16-8-4-14(5-9-16)22(15-6-10-17(11-7-15)31-13(2)28)18-19(25-20(22)29)26(3)21(23)24-18/h4-11H,1-3H3,(H,25,29)
InChIKeyQIDLTEUZRMITPW-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.21
Rot. Bonds4

About [4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate

[4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate (PubChem CID 11561248) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is [4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate
PubChem CID11561248
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Name[4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3c2nc(Cl)n3C)cc1
InChIInChI=1S/C22H18ClN3O5/c1-12(27)30-16-8-4-14(5-9-16)22(15-6-10-17(11-7-15)31-13(2)28)18-19(25-20(22)29)26(3)21(23)24-18/h4-11H,1-3H3,(H,25,29)
InChIKeyQIDLTEUZRMITPW-UHFFFAOYSA-N
XLogP3.21
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate?
The IUPAC name of [4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate (CID 11561248) is [4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate.
What is the SMILES notation for [4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate?
The canonical SMILES for [4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate is CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3c2nc(Cl)n3C)cc1.
What is the InChIKey of [4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate?
The InChIKey is QIDLTEUZRMITPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-12(27)30-16-8-4-14(5-9-16)22(15-6-10-17(11-7-15)31-13(2)28)18-19(25-20(22)29)26(3)21(23)24-18/h4-11H,1-3H3,(H,25,29).
What are the key properties of [4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate?
[4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate has a molecular weight of 439.86 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate is sourced from PubChem (CID 11561248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).