2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione

C27H18F3NO3S — CID 69253005

IUPAC2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C27H18F3NO3S/c28-27(29,30)24-23(18-6-2-1-3-7-18)14-20(35-24)16-34-19-12-10-17(11-13-19)15-31-25(32)21-8-4-5-9-22(21)26(31)33/h1-14H,15-16H2
InChIKeySEDUOUUGSRRJNF-UHFFFAOYSA-N
MW493.51 g/mol
LogP6.81
Rot. Bonds6

About 2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione

2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione (PubChem CID 69253005) has the molecular formula C27H18F3NO3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione
PubChem CID69253005
Molecular FormulaC27H18F3NO3S
Molecular Weight493.51 g/mol
Exact Mass493.10
IUPAC Name2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C27H18F3NO3S/c28-27(29,30)24-23(18-6-2-1-3-7-18)14-20(35-24)16-34-19-12-10-17(11-13-19)15-31-25(32)21-8-4-5-9-22(21)26(31)33/h1-14H,15-16H2
InChIKeySEDUOUUGSRRJNF-UHFFFAOYSA-N
XLogP6.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione (CID 69253005) is 2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of 2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is SEDUOUUGSRRJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3NO3S/c28-27(29,30)24-23(18-6-2-1-3-7-18)14-20(35-24)16-34-19-12-10-17(11-13-19)15-31-25(32)21-8-4-5-9-22(21)26(31)33/h1-14H,15-16H2.
What are the key properties of 2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 493.51 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 69253005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).