2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione

C27H25N3O5 — CID 55345651

IUPAC2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccc5O)CC4)cc3C2=O)cc1
InChIInChI=1S/C27H25N3O5/c1-2-35-20-10-8-19(9-11-20)30-26(33)21-12-7-18(17-22(21)27(30)34)25(32)29-15-13-28(14-16-29)23-5-3-4-6-24(23)31/h3-12,17,31H,2,13-16H2,1H3
InChIKeyZBWMDNNTBYENTF-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.55
Rot. Bonds5

About 2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione

2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 55345651) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione
PubChem CID55345651
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccc5O)CC4)cc3C2=O)cc1
InChIInChI=1S/C27H25N3O5/c1-2-35-20-10-8-19(9-11-20)30-26(33)21-12-7-18(17-22(21)27(30)34)25(32)29-15-13-28(14-16-29)23-5-3-4-6-24(23)31/h3-12,17,31H,2,13-16H2,1H3
InChIKeyZBWMDNNTBYENTF-UHFFFAOYSA-N
XLogP3.55
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione 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

5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
CID 27659554
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
5-(3-aminopiperidine-1-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
CID 119379822
(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077431
2-(4-ethoxyphenyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 27166980
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione
CID 168517457
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
(3-ethoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249640
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
2-butyl-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 55918032
N-(2,5-diethoxyphenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26662314

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione (CID 55345651) is 2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione is CCOc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccc5O)CC4)cc3C2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is ZBWMDNNTBYENTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-2-35-20-10-8-19(9-11-20)30-26(33)21-12-7-18(17-22(21)27(30)34)25(32)29-15-13-28(14-16-29)23-5-3-4-6-24(23)31/h3-12,17,31H,2,13-16H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione?
2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 471.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 55345651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).