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

C25H20ClNO5 — CID 3778596

IUPAC[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-chlorobenzoate
SMILESCOC(=O)C(Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C25H20ClNO5/c1-31-25(30)22(27-15-18-4-2-3-5-21(18)23(27)28)14-16-6-12-20(13-7-16)32-24(29)17-8-10-19(26)11-9-17/h2-13,22H,14-15H2,1H3
InChIKeyTTYVGDSSJWSNPR-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] 4-chlorobenzoate

[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-chlorobenzoate (PubChem CID 3778596) 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] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-chlorobenzoate
PubChem CID3778596
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] 4-chlorobenzoate
SMILESCOC(=O)C(Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C25H20ClNO5/c1-31-25(30)22(27-15-18-4-2-3-5-21(18)23(27)28)14-16-6-12-20(13-7-16)32-24(29)17-8-10-19(26)11-9-17/h2-13,22H,14-15H2,1H3
InChIKeyTTYVGDSSJWSNPR-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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-chlorobenzoate (CID 3778596) is [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-chlorobenzoate is COC(=O)C(Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-chlorobenzoate?
The InChIKey is TTYVGDSSJWSNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO5/c1-31-25(30)22(27-15-18-4-2-3-5-21(18)23(27)28)14-16-6-12-20(13-7-16)32-24(29)17-8-10-19(26)11-9-17/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] 4-chlorobenzoate?
[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-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] 4-chlorobenzoate is sourced from PubChem (CID 3778596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).