ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate

C19H17F4NO4 — CID 15057648

IUPACethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate
SMILESCCOC(=O)c1cc(F)cc(C(=O)NCC(F)(F)F)c1OCc1ccccc1
InChIInChI=1S/C19H17F4NO4/c1-2-27-18(26)15-9-13(20)8-14(17(25)24-11-19(21,22)23)16(15)28-10-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,24,25)
InChIKeyUCYDIRFRTLCDNN-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.87
Rot. Bonds7

About ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate

ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate (PubChem CID 15057648) has the molecular formula C19H17F4NO4 and a molecular weight of 399.34 g/mol. Its IUPAC name is ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate
PubChem CID15057648
Molecular FormulaC19H17F4NO4
Molecular Weight399.34 g/mol
Exact Mass399.11
IUPAC Nameethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate
SMILESCCOC(=O)c1cc(F)cc(C(=O)NCC(F)(F)F)c1OCc1ccccc1
InChIInChI=1S/C19H17F4NO4/c1-2-27-18(26)15-9-13(20)8-14(17(25)24-11-19(21,22)23)16(15)28-10-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,24,25)
InChIKeyUCYDIRFRTLCDNN-UHFFFAOYSA-N
XLogP3.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 165353841
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CID 10396060
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4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
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CID 162552188
2-(4-ethoxycarbonyl-6-methyl-2-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate?
The IUPAC name of ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate (CID 15057648) is ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate.
What is the SMILES notation for ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate?
The canonical SMILES for ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate is CCOC(=O)c1cc(F)cc(C(=O)NCC(F)(F)F)c1OCc1ccccc1.
What is the InChIKey of ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate?
The InChIKey is UCYDIRFRTLCDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO4/c1-2-27-18(26)15-9-13(20)8-14(17(25)24-11-19(21,22)23)16(15)28-10-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,24,25).
What are the key properties of ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate?
ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate has a molecular weight of 399.34 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate is sourced from PubChem (CID 15057648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).