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

C23H19NO6 — CID 1489299

IUPAC[4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate
SMILESCOC(=O)C[C@@H](c1ccc(OC(=O)c2ccco2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C23H19NO6/c1-28-21(25)13-19(24-14-16-5-2-3-6-18(16)22(24)26)15-8-10-17(11-9-15)30-23(27)20-7-4-12-29-20/h2-12,19H,13-14H2,1H3/t19-/m0/s1
InChIKeyZTOYMNUVQHNJFB-IBGZPJMESA-N
MW405.41 g/mol
LogP3.76
Rot. Bonds6

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

[4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate (PubChem CID 1489299) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is [4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate
PubChem CID1489299
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name[4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate
SMILESCOC(=O)C[C@@H](c1ccc(OC(=O)c2ccco2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C23H19NO6/c1-28-21(25)13-19(24-14-16-5-2-3-6-18(16)22(24)26)15-8-10-17(11-9-15)30-23(27)20-7-4-12-29-20/h2-12,19H,13-14H2,1H3/t19-/m0/s1
InChIKeyZTOYMNUVQHNJFB-IBGZPJMESA-N
XLogP3.76
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate (CID 1489299) is [4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate is COC(=O)C[C@@H](c1ccc(OC(=O)c2ccco2)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of [4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate?
The InChIKey is ZTOYMNUVQHNJFB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19NO6/c1-28-21(25)13-19(24-14-16-5-2-3-6-18(16)22(24)26)15-8-10-17(11-9-15)30-23(27)20-7-4-12-29-20/h2-12,19H,13-14H2,1H3/t19-/m0/s1.
What are the key properties of [4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate?
[4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 1489299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).