(2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate

C18H17NO3 — CID 100954352

IUPAC(2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate
SMILESCC(=O)OC1=CCCc2c1cn(C(C)=O)c2-c1ccccc1
InChIInChI=1S/C18H17NO3/c1-12(20)19-11-16-15(9-6-10-17(16)22-13(2)21)18(19)14-7-4-3-5-8-14/h3-5,7-8,10-11H,6,9H2,1-2H3
InChIKeyNHDKCXCUOKLXQS-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.67
Rot. Bonds2

About (2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate

(2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate (PubChem CID 100954352) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate.

Molecular Properties

Compound Name(2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate
PubChem CID100954352
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate
SMILESCC(=O)OC1=CCCc2c1cn(C(C)=O)c2-c1ccccc1
InChIInChI=1S/C18H17NO3/c1-12(20)19-11-16-15(9-6-10-17(16)22-13(2)21)18(19)14-7-4-3-5-8-14/h3-5,7-8,10-11H,6,9H2,1-2H3
InChIKeyNHDKCXCUOKLXQS-UHFFFAOYSA-N
XLogP3.67
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate?
The IUPAC name of (2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate (CID 100954352) is (2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate.
What is the SMILES notation for (2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate?
The canonical SMILES for (2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate is CC(=O)OC1=CCCc2c1cn(C(C)=O)c2-c1ccccc1.
What is the InChIKey of (2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate?
The InChIKey is NHDKCXCUOKLXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12(20)19-11-16-15(9-6-10-17(16)22-13(2)21)18(19)14-7-4-3-5-8-14/h3-5,7-8,10-11H,6,9H2,1-2H3.
What are the key properties of (2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate?
(2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate has a molecular weight of 295.34 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-1-phenyl-6,7-dihydroisoindol-4-yl) acetate is sourced from PubChem (CID 100954352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).