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

C29H21NO4 — CID 19205343

IUPAC[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate
SMILESO=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1CCc1ccccc1
InChIInChI=1S/C29H21NO4/c31-27-25-15-6-7-16-26(25)28(32)30(27)22-12-8-13-23(19-22)34-29(33)24-14-5-4-11-21(24)18-17-20-9-2-1-3-10-20/h1-16,19H,17-18H2
InChIKeyUVVFMGFKCWCDDC-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.49
Rot. Bonds6

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

[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate (PubChem CID 19205343) has the molecular formula C29H21NO4 and a molecular weight of 447.49 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate
PubChem CID19205343
Molecular FormulaC29H21NO4
Molecular Weight447.49 g/mol
Exact Mass447.15
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate
SMILESO=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1CCc1ccccc1
InChIInChI=1S/C29H21NO4/c31-27-25-15-6-7-16-26(25)28(32)30(27)22-12-8-13-23(19-22)34-29(33)24-14-5-4-11-21(24)18-17-20-9-2-1-3-10-20/h1-16,19H,17-18H2
InChIKeyUVVFMGFKCWCDDC-UHFFFAOYSA-N
XLogP5.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate
CID 19181435
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
(4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate
CID 23965174
[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 3839214
[3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate
CID 19205362
methyl 2-(2-phenylethyl)benzoate
CID 59701000
2-[3-(3-hydroxypropyl)phenyl]isoindole-1,3-dione
CID 90079550
2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione
CID 161175486
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217607
2-[3-(2-methoxyethoxy)phenyl]isoindole-1,3-dione
CID 17169748
2-[3-[(2-fluorophenyl)methoxy]phenyl]isoindole-1,3-dione
CID 168517638
phenyl 2-butylbenzoate
CID 22439993

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate (CID 19205343) is [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate is O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1CCc1ccccc1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate?
The InChIKey is UVVFMGFKCWCDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO4/c31-27-25-15-6-7-16-26(25)28(32)30(27)22-12-8-13-23(19-22)34-29(33)24-14-5-4-11-21(24)18-17-20-9-2-1-3-10-20/h1-16,19H,17-18H2.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate?
[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate has a molecular weight of 447.49 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate is sourced from PubChem (CID 19205343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).