methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate

C17H17NO3 — CID 83207496

IUPACmethyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc3c(c2)C(=O)CCC3)cc1
InChIInChI=1S/C17H17NO3/c1-21-17(20)13-7-5-12(6-8-13)9-18-10-14-3-2-4-16(19)15(14)11-18/h5-8,10-11H,2-4,9H2,1H3
InChIKeyHZTRWNBGDQJFFD-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.84
Rot. Bonds3

About methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate

methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate (PubChem CID 83207496) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate
PubChem CID83207496
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc3c(c2)C(=O)CCC3)cc1
InChIInChI=1S/C17H17NO3/c1-21-17(20)13-7-5-12(6-8-13)9-18-10-14-3-2-4-16(19)15(14)11-18/h5-8,10-11H,2-4,9H2,1H3
InChIKeyHZTRWNBGDQJFFD-UHFFFAOYSA-N
XLogP2.84
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate (CID 83207496) is methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cc3c(c2)C(=O)CCC3)cc1.
What is the InChIKey of methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate?
The InChIKey is HZTRWNBGDQJFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-21-17(20)13-7-5-12(6-8-13)9-18-10-14-3-2-4-16(19)15(14)11-18/h5-8,10-11H,2-4,9H2,1H3.
What are the key properties of methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate?
methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate has a molecular weight of 283.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 83207496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).