[4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate

C26H21NO6 — CID 29321

IUPAC[4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1
InChIInChI=1S/C26H21NO6/c1-16(28)27-24-7-5-4-6-23(24)26(25(27)31,19-8-12-21(13-9-19)32-17(2)29)20-10-14-22(15-11-20)33-18(3)30/h4-15H,1-3H3
InChIKeyJPGUEMQIAGJQSJ-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.76
Rot. Bonds4

About [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate

[4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate (PubChem CID 29321) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate
PubChem CID29321
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name[4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1
InChIInChI=1S/C26H21NO6/c1-16(28)27-24-7-5-4-6-23(24)26(25(27)31,19-8-12-21(13-9-19)32-17(2)29)20-10-14-22(15-11-20)33-18(3)30/h4-15H,1-3H3
InChIKeyJPGUEMQIAGJQSJ-UHFFFAOYSA-N
XLogP3.76
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate?
The IUPAC name of [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate (CID 29321) is [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate?
The canonical SMILES for [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate is CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1.
What is the InChIKey of [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate?
The InChIKey is JPGUEMQIAGJQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c1-16(28)27-24-7-5-4-6-23(24)26(25(27)31,19-8-12-21(13-9-19)32-17(2)29)20-10-14-22(15-11-20)33-18(3)30/h4-15H,1-3H3.
What are the key properties of [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate?
[4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate has a molecular weight of 443.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate is sourced from PubChem (CID 29321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).