ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate

C18H17ClF3NO3 — CID 22261773

IUPACethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1cccc(Cl)n1
InChIInChI=1S/C18H17ClF3NO3/c1-2-26-17(25)13(16(24)14-4-3-5-15(19)23-14)10-11-6-8-12(9-7-11)18(20,21)22/h3-9,13,16,24H,2,10H2,1H3
InChIKeyNDBOGJQUDMXAQG-UHFFFAOYSA-N
MW387.79 g/mol
LogP4.21
Rot. Bonds6

About ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate

ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate (PubChem CID 22261773) has the molecular formula C18H17ClF3NO3 and a molecular weight of 387.79 g/mol. Its IUPAC name is ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
PubChem CID22261773
Molecular FormulaC18H17ClF3NO3
Molecular Weight387.79 g/mol
Exact Mass387.08
IUPAC Nameethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1cccc(Cl)n1
InChIInChI=1S/C18H17ClF3NO3/c1-2-26-17(25)13(16(24)14-4-3-5-15(19)23-14)10-11-6-8-12(9-7-11)18(20,21)22/h3-9,13,16,24H,2,10H2,1H3
InChIKeyNDBOGJQUDMXAQG-UHFFFAOYSA-N
XLogP4.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The IUPAC name of ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate (CID 22261773) is ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate.
What is the SMILES notation for ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The canonical SMILES for ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate is CCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1cccc(Cl)n1.
What is the InChIKey of ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The InChIKey is NDBOGJQUDMXAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO3/c1-2-26-17(25)13(16(24)14-4-3-5-15(19)23-14)10-11-6-8-12(9-7-11)18(20,21)22/h3-9,13,16,24H,2,10H2,1H3.
What are the key properties of ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate has a molecular weight of 387.79 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate is sourced from PubChem (CID 22261773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).