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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83205586
2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206534
2-[(5-chloro-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83209123
methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate
CID 83205727
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one
CID 106439586
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
2-pentyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206679
2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206254
2-[(2,4,6-trimethylphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206662
2-octyl-6,7-dihydro-5H-isoindol-4-one
CID 83208596

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).