[4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate

C27H25NO7 — CID 19181569

IUPAC[4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc(OCC)c1OCC
InChIInChI=1S/C27H25NO7/c1-4-32-22-15-17(16-23(33-5-2)24(22)34-6-3)27(31)35-19-13-11-18(12-14-19)28-25(29)20-9-7-8-10-21(20)26(28)30/h7-16H,4-6H2,1-3H3
InChIKeyVCFCQKFPITUTOR-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.90
Rot. Bonds9

About [4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate

[4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate (PubChem CID 19181569) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate
PubChem CID19181569
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc(OCC)c1OCC
InChIInChI=1S/C27H25NO7/c1-4-32-22-15-17(16-23(33-5-2)24(22)34-6-3)27(31)35-19-13-11-18(12-14-19)28-25(29)20-9-7-8-10-21(20)26(28)30/h7-16H,4-6H2,1-3H3
InChIKeyVCFCQKFPITUTOR-UHFFFAOYSA-N
XLogP4.90
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-fluorophenyl) 3,4,5-triethoxybenzoate
CID 733867
[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
CID 19184411
[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185409
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
(2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217603
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217607
2-[4-ethoxy-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516160
[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate
CID 53267142
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate (CID 19181569) is [4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc(OCC)c1OCC.
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate?
The InChIKey is VCFCQKFPITUTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7/c1-4-32-22-15-17(16-23(33-5-2)24(22)34-6-3)27(31)35-19-13-11-18(12-14-19)28-25(29)20-9-7-8-10-21(20)26(28)30/h7-16H,4-6H2,1-3H3.
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate?
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate has a molecular weight of 475.50 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 19181569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).