ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate

C26H23NO5 — CID 142708152

IUPACethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate
SMILESCCOC(=O)c1ccc(OC(CCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1
InChIInChI=1S/C26H23NO5/c1-2-31-26(30)19-12-14-20(15-13-19)32-23(18-8-4-3-5-9-18)16-17-27-24(28)21-10-6-7-11-22(21)25(27)29/h3-15,23H,2,16-17H2,1H3
InChIKeyRXDAZFBZQAEHDK-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.67
Rot. Bonds8

About ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate

ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate (PubChem CID 142708152) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate
PubChem CID142708152
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Nameethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate
SMILESCCOC(=O)c1ccc(OC(CCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1
InChIInChI=1S/C26H23NO5/c1-2-31-26(30)19-12-14-20(15-13-19)32-23(18-8-4-3-5-9-18)16-17-27-24(28)21-10-6-7-11-22(21)25(27)29/h3-15,23H,2,16-17H2,1H3
InChIKeyRXDAZFBZQAEHDK-UHFFFAOYSA-N
XLogP4.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
ethyl 4-[methoxy(phenyl)methoxy]benzoate
CID 174429075
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
ethyl 4-phenoxy-4-phenylbutanoate
CID 151980337
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate
CID 2680543
ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
CID 170886181
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
1-methyl-4-(1-phenylbutoxy)benzene
CID 59718095
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate?
The IUPAC name of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate (CID 142708152) is ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate.
What is the SMILES notation for ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate?
The canonical SMILES for ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate is CCOC(=O)c1ccc(OC(CCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate?
The InChIKey is RXDAZFBZQAEHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-2-31-26(30)19-12-14-20(15-13-19)32-23(18-8-4-3-5-9-18)16-17-27-24(28)21-10-6-7-11-22(21)25(27)29/h3-15,23H,2,16-17H2,1H3.
What are the key properties of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate?
ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate has a molecular weight of 429.47 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate is sourced from PubChem (CID 142708152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).