methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate

C23H17NO4 — CID 20601400

IUPACmethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C23H17NO4/c1-28-23(27)18-6-4-5-17(13-18)16-11-9-15(10-12-16)14-24-21(25)19-7-2-3-8-20(19)22(24)26/h2-13H,14H2,1H3
InChIKeySRQMPHZXJNUKMS-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.94
Rot. Bonds4

About methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate

methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate (PubChem CID 20601400) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
PubChem CID20601400
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Namemethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C23H17NO4/c1-28-23(27)18-6-4-5-17(13-18)16-11-9-15(10-12-16)14-24-21(25)19-7-2-3-8-20(19)22(24)26/h2-13H,14H2,1H3
InChIKeySRQMPHZXJNUKMS-UHFFFAOYSA-N
XLogP3.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92695017
methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 22985467
[2-(tert-butylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682335
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 7563108
[2-(dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
methyl 3-(3-chloro-4-ethylphenyl)benzoate
CID 71020930
methyl 3-pyridin-4-ylbenzoate
CID 5152687
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
2-[[3-(4-fluorophenyl)phenyl]methyl]isoindole-1,3-dione
CID 174552693
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188381

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate (CID 20601400) is methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1.
What is the InChIKey of methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate?
The InChIKey is SRQMPHZXJNUKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4/c1-28-23(27)18-6-4-5-17(13-18)16-11-9-15(10-12-16)14-24-21(25)19-7-2-3-8-20(19)22(24)26/h2-13H,14H2,1H3.
What are the key properties of methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate?
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate has a molecular weight of 371.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 20601400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).