[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate

C17H15ClF3NO6 — CID 69110478

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate
SMILESC=CC(=O)Oc1c(OCCO)cccc1Oc1ncc(C(F)(F)F)cc1Cl.O
InChIInChI=1S/C17H13ClF3NO5.H2O/c1-2-14(24)27-15-12(25-7-6-23)4-3-5-13(15)26-16-11(18)8-10(9-22-16)17(19,20)21;/h2-5,8-9,23H,1,6-7H2;1H2
InChIKeyVVEPIZWCGZAGLW-UHFFFAOYSA-N
MW421.76 g/mol
LogP3.18
Rot. Bonds7

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate (PubChem CID 69110478) has the molecular formula C17H15ClF3NO6 and a molecular weight of 421.76 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate
PubChem CID69110478
Molecular FormulaC17H15ClF3NO6
Molecular Weight421.76 g/mol
Exact Mass421.05
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate
SMILESC=CC(=O)Oc1c(OCCO)cccc1Oc1ncc(C(F)(F)F)cc1Cl.O
InChIInChI=1S/C17H13ClF3NO5.H2O/c1-2-14(24)27-15-12(25-7-6-23)4-3-5-13(15)26-16-11(18)8-10(9-22-16)17(19,20)21;/h2-5,8-9,23H,1,6-7H2;1H2
InChIKeyVVEPIZWCGZAGLW-UHFFFAOYSA-N
XLogP3.18
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.76
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate (CID 69110478) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate is C=CC(=O)Oc1c(OCCO)cccc1Oc1ncc(C(F)(F)F)cc1Cl.O.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate?
The InChIKey is VVEPIZWCGZAGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO5.H2O/c1-2-14(24)27-15-12(25-7-6-23)4-3-5-13(15)26-16-11(18)8-10(9-22-16)17(19,20)21;/h2-5,8-9,23H,1,6-7H2;1H2.
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate has a molecular weight of 421.76 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-6-(2-hydroxyethoxy)phenyl] prop-2-enoate;hydrate is sourced from PubChem (CID 69110478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).