[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate

C25H20ClNO5 — CID 4601159

IUPAC[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate
SMILESCOC(=O)C(Cc1ccc(OC(=O)c2ccccc2Cl)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C25H20ClNO5/c1-31-25(30)22(27-15-17-6-2-3-7-19(17)23(27)28)14-16-10-12-18(13-11-16)32-24(29)20-8-4-5-9-21(20)26/h2-13,22H,14-15H2,1H3
InChIKeyMOOQXTGFPMWZON-UHFFFAOYSA-N
MW449.89 g/mol
LogP4.30
Rot. Bonds6

About [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate

[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate (PubChem CID 4601159) has the molecular formula C25H20ClNO5 and a molecular weight of 449.89 g/mol. Its IUPAC name is [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate
PubChem CID4601159
Molecular FormulaC25H20ClNO5
Molecular Weight449.89 g/mol
Exact Mass449.10
IUPAC Name[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate
SMILESCOC(=O)C(Cc1ccc(OC(=O)c2ccccc2Cl)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C25H20ClNO5/c1-31-25(30)22(27-15-17-6-2-3-7-19(17)23(27)28)14-16-10-12-18(13-11-16)32-24(29)20-8-4-5-9-21(20)26/h2-13,22H,14-15H2,1H3
InChIKeyMOOQXTGFPMWZON-UHFFFAOYSA-N
XLogP4.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate (CID 4601159) is [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate is COC(=O)C(Cc1ccc(OC(=O)c2ccccc2Cl)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate?
The InChIKey is MOOQXTGFPMWZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO5/c1-31-25(30)22(27-15-17-6-2-3-7-19(17)23(27)28)14-16-10-12-18(13-11-16)32-24(29)20-8-4-5-9-21(20)26/h2-13,22H,14-15H2,1H3.
What are the key properties of [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate?
[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate has a molecular weight of 449.89 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 4601159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).