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

C24H17NO5 — CID 31701127

IUPAC(4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H17NO5/c1-15(26)17-10-12-19(13-11-17)30-24(29)18-8-6-16(7-9-18)14-25-22(27)20-4-2-3-5-21(20)23(25)28/h2-13H,14H2,1H3
InChIKeyCULFVUQVTYVMQH-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.90
Rot. Bonds5

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

(4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 31701127) has the molecular formula C24H17NO5 and a molecular weight of 399.40 g/mol. Its IUPAC name is (4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID31701127
Molecular FormulaC24H17NO5
Molecular Weight399.40 g/mol
Exact Mass399.11
IUPAC Name(4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H17NO5/c1-15(26)17-10-12-19(13-11-17)30-24(29)18-8-6-16(7-9-18)14-25-22(27)20-4-2-3-5-21(20)23(25)28/h2-13H,14H2,1H3
InChIKeyCULFVUQVTYVMQH-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
CID 7212632
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate
CID 149458366
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methylpropyl)benzamide
CID 32677765
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate
CID 1194995
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188289
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543538
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543557
(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 9138528

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of (4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 31701127) is (4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for (4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for (4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is CC(=O)c1ccc(OC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of (4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is CULFVUQVTYVMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO5/c1-15(26)17-10-12-19(13-11-17)30-24(29)18-8-6-16(7-9-18)14-25-22(27)20-4-2-3-5-21(20)23(25)28/h2-13H,14H2,1H3.
What are the key properties of (4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
(4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 399.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 31701127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).