4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate

C23H16NO5- — CID 3519154

IUPAC4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate
SMILESCC(c1ccccc1)N1C(=O)c2ccc(Oc3ccc(C(=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C23H17NO5/c1-14(15-5-3-2-4-6-15)24-21(25)19-12-11-18(13-20(19)22(24)26)29-17-9-7-16(8-10-17)23(27)28/h2-14H,1H3,(H,27,28)/p-1
InChIKeyYXHYOFGCOMQQIP-UHFFFAOYSA-M
MW386.38 g/mol
LogP3.20
Rot. Bonds5

About 4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate

4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate (PubChem CID 3519154) has the molecular formula C23H16NO5- and a molecular weight of 386.38 g/mol. Its IUPAC name is 4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate.

Molecular Properties

Compound Name4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate
PubChem CID3519154
Molecular FormulaC23H16NO5-
Molecular Weight386.38 g/mol
Exact Mass386.10
IUPAC Name4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate
SMILESCC(c1ccccc1)N1C(=O)c2ccc(Oc3ccc(C(=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C23H17NO5/c1-14(15-5-3-2-4-6-15)24-21(25)19-12-11-18(13-20(19)22(24)26)29-17-9-7-16(8-10-17)23(27)28/h2-14H,1H3,(H,27,28)/p-1
InChIKeyYXHYOFGCOMQQIP-UHFFFAOYSA-M
XLogP3.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate 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

1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
CID 887935
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate
CID 6959433
N-(5-methyl-1,2-oxazol-3-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide
CID 2995585
2-(1-hydroxypropan-2-yl)-5-[2-(1-hydroxypropan-2-yl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 171422463
2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetic acid
CID 66713203
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide
CID 17296231
3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 5060209
3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate
CID 4081510
2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
5-(3,5-dimethylphenoxy)-2-phenylisoindole-1,3-dione
CID 925737

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate?
The IUPAC name of 4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate (CID 3519154) is 4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate.
What is the SMILES notation for 4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate?
The canonical SMILES for 4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate is CC(c1ccccc1)N1C(=O)c2ccc(Oc3ccc(C(=O)[O-])cc3)cc2C1=O.
What is the InChIKey of 4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate?
The InChIKey is YXHYOFGCOMQQIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17NO5/c1-14(15-5-3-2-4-6-15)24-21(25)19-12-11-18(13-20(19)22(24)26)29-17-9-7-16(8-10-17)23(27)28/h2-14H,1H3,(H,27,28)/p-1.
What are the key properties of 4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate?
4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate has a molecular weight of 386.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate is sourced from PubChem (CID 3519154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).