[3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate

C22H13ClF3NO5 — CID 2394572

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H13ClF3NO5/c23-18-9-8-14(11-19(18)27(30)31)20(28)16-6-1-2-7-17(16)21(29)32-12-13-4-3-5-15(10-13)22(24,25)26/h1-11H,12H2
InChIKeyIPVURCZFPOOMOI-UHFFFAOYSA-N
MW463.80 g/mol
LogP5.86
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate

[3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2394572) has the molecular formula C22H13ClF3NO5 and a molecular weight of 463.80 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID2394572
Molecular FormulaC22H13ClF3NO5
Molecular Weight463.80 g/mol
Exact Mass463.04
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H13ClF3NO5/c23-18-9-8-14(11-19(18)27(30)31)20(28)16-6-1-2-7-17(16)21(29)32-12-13-4-3-5-15(10-13)22(24,25)26/h1-11H,12H2
InChIKeyIPVURCZFPOOMOI-UHFFFAOYSA-N
XLogP5.86
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.80
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2394572) is [3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate is O=C(OCc1cccc(C(F)(F)F)c1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is IPVURCZFPOOMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3NO5/c23-18-9-8-14(11-19(18)27(30)31)20(28)16-6-1-2-7-17(16)21(29)32-12-13-4-3-5-15(10-13)22(24,25)26/h1-11H,12H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
[3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 463.80 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2394572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).