[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate

C22H12F3NO5S — CID 2798848

IUPAC[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2s1
InChIInChI=1S/C22H12F3NO5S/c23-22(24,25)14-9-10-16(15(12-14)26(28)29)30-17-6-2-3-7-18(17)31-21(27)20-11-13-5-1-4-8-19(13)32-20/h1-12H
InChIKeyOCZVAOVKAPTKQE-UHFFFAOYSA-N
MW459.40 g/mol
LogP6.84
Rot. Bonds5

About [2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate

[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate (PubChem CID 2798848) has the molecular formula C22H12F3NO5S and a molecular weight of 459.40 g/mol. Its IUPAC name is [2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate
PubChem CID2798848
Molecular FormulaC22H12F3NO5S
Molecular Weight459.40 g/mol
Exact Mass459.04
IUPAC Name[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2s1
InChIInChI=1S/C22H12F3NO5S/c23-22(24,25)14-9-10-16(15(12-14)26(28)29)30-17-6-2-3-7-18(17)31-21(27)20-11-13-5-1-4-8-19(13)32-20/h1-12H
InChIKeyOCZVAOVKAPTKQE-UHFFFAOYSA-N
XLogP6.84
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate (CID 2798848) is [2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate is O=C(Oc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2s1.
What is the InChIKey of [2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate?
The InChIKey is OCZVAOVKAPTKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3NO5S/c23-22(24,25)14-9-10-16(15(12-14)26(28)29)30-17-6-2-3-7-18(17)31-21(27)20-11-13-5-1-4-8-19(13)32-20/h1-12H.
What are the key properties of [2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate?
[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate has a molecular weight of 459.40 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2798848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).