ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate

C19H16F3NO3 — CID 162493435

IUPACethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate
SMILES[C-]#[N+]c1cc(F)cc(Oc2cccc(CCC(=O)OCC)c2C(F)F)c1
InChIInChI=1S/C19H16F3NO3/c1-3-25-17(24)8-7-12-5-4-6-16(18(12)19(21)22)26-15-10-13(20)9-14(11-15)23-2/h4-6,9-11,19H,3,7-8H2,1H3
InChIKeyIXGGDTCZWWCFEZ-UHFFFAOYSA-N
MW363.34 g/mol
LogP5.60
Rot. Bonds7

About ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate

ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate (PubChem CID 162493435) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate
PubChem CID162493435
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Nameethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate
SMILES[C-]#[N+]c1cc(F)cc(Oc2cccc(CCC(=O)OCC)c2C(F)F)c1
InChIInChI=1S/C19H16F3NO3/c1-3-25-17(24)8-7-12-5-4-6-16(18(12)19(21)22)26-15-10-13(20)9-14(11-15)23-2/h4-6,9-11,19H,3,7-8H2,1H3
InChIKeyIXGGDTCZWWCFEZ-UHFFFAOYSA-N
XLogP5.60
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate (CID 162493435) is ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate is [C-]#[N+]c1cc(F)cc(Oc2cccc(CCC(=O)OCC)c2C(F)F)c1.
What is the InChIKey of ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate?
The InChIKey is IXGGDTCZWWCFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-3-25-17(24)8-7-12-5-4-6-16(18(12)19(21)22)26-15-10-13(20)9-14(11-15)23-2/h4-6,9-11,19H,3,7-8H2,1H3.
What are the key properties of ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate?
ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate has a molecular weight of 363.34 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoate is sourced from PubChem (CID 162493435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).