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

C26H23NO5 — CID 3346019

IUPAC[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-methylbenzoate
SMILESCOC(=O)C(Cc1ccc(OC(=O)c2ccc(C)cc2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C26H23NO5/c1-17-7-11-19(12-8-17)25(29)32-21-13-9-18(10-14-21)15-23(26(30)31-2)27-16-20-5-3-4-6-22(20)24(27)28/h3-14,23H,15-16H2,1-2H3
InChIKeyKZDMFKHCOHVCEM-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.95
Rot. Bonds6

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

[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-methylbenzoate (PubChem CID 3346019) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-methylbenzoate
PubChem CID3346019
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-methylbenzoate
SMILESCOC(=O)C(Cc1ccc(OC(=O)c2ccc(C)cc2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C26H23NO5/c1-17-7-11-19(12-8-17)25(29)32-21-13-9-18(10-14-21)15-23(26(30)31-2)27-16-20-5-3-4-6-22(20)24(27)28/h3-14,23H,15-16H2,1-2H3
InChIKeyKZDMFKHCOHVCEM-UHFFFAOYSA-N
XLogP3.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.95
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-methylbenzoate?
The IUPAC name of [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-methylbenzoate (CID 3346019) is [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-methylbenzoate is COC(=O)C(Cc1ccc(OC(=O)c2ccc(C)cc2)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-methylbenzoate?
The InChIKey is KZDMFKHCOHVCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-17-7-11-19(12-8-17)25(29)32-21-13-9-18(10-14-21)15-23(26(30)31-2)27-16-20-5-3-4-6-22(20)24(27)28/h3-14,23H,15-16H2,1-2H3.
What are the key properties of [4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-methylbenzoate?
[4-[3-methoxy-3-oxo-2-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] 4-methylbenzoate has a molecular weight of 429.47 g/mol, XLogP of 3.95, 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-methylbenzoate is sourced from PubChem (CID 3346019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).