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

C24H17NO5 — CID 102121064

IUPACmethyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H17NO5/c1-30-24(29)18-12-10-17(11-13-18)21(26)16-8-6-15(7-9-16)14-25-22(27)19-4-2-3-5-20(19)23(25)28/h2-13H,14H2,1H3
InChIKeyQFUSCPCOZDPSMQ-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.50
Rot. Bonds5

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

methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate (PubChem CID 102121064) has the molecular formula C24H17NO5 and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
PubChem CID102121064
Molecular FormulaC24H17NO5
Molecular Weight399.40 g/mol
Exact Mass399.11
IUPAC Namemethyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H17NO5/c1-30-24(29)18-12-10-17(11-13-18)21(26)16-8-6-15(7-9-16)14-25-22(27)19-4-2-3-5-20(19)23(25)28/h2-13H,14H2,1H3
InChIKeyQFUSCPCOZDPSMQ-UHFFFAOYSA-N
XLogP3.50
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400
(4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 31701127
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methylpropyl)benzamide
CID 32677765
tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate
CID 149458366
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methoxyphenyl)benzamide
CID 2994520
methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate
CID 18933367
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396
methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92695017
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 38329840
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543557
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188381
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate?
The IUPAC name of methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate (CID 102121064) is methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate?
The canonical SMILES for methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate is COC(=O)c1ccc(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate?
The InChIKey is QFUSCPCOZDPSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO5/c1-30-24(29)18-12-10-17(11-13-18)21(26)16-8-6-15(7-9-16)14-25-22(27)19-4-2-3-5-20(19)23(25)28/h2-13H,14H2,1H3.
What are the key properties of methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate?
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate has a molecular weight of 399.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate is sourced from PubChem (CID 102121064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).