ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C18H23F2N3O4 — CID 135123186

IUPACethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)C(F)(F)C(OCc1cn(CC)nn1)c1ccc(C)c(CO)c1
InChIInChI=1S/C18H23F2N3O4/c1-4-23-9-15(21-22-23)11-27-16(18(19,20)17(25)26-5-2)13-7-6-12(3)14(8-13)10-24/h6-9,16,24H,4-5,10-11H2,1-3H3
InChIKeyOEUMSKGEVIWXPL-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.56
Rot. Bonds9

About ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 135123186) has the molecular formula C18H23F2N3O4 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID135123186
Molecular FormulaC18H23F2N3O4
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC Nameethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)C(F)(F)C(OCc1cn(CC)nn1)c1ccc(C)c(CO)c1
InChIInChI=1S/C18H23F2N3O4/c1-4-23-9-15(21-22-23)11-27-16(18(19,20)17(25)26-5-2)13-7-6-12(3)14(8-13)10-24/h6-9,16,24H,4-5,10-11H2,1-3H3
InChIKeyOEUMSKGEVIWXPL-UHFFFAOYSA-N
XLogP2.56
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 135123186) is ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCOC(=O)C(F)(F)C(OCc1cn(CC)nn1)c1ccc(C)c(CO)c1.
What is the InChIKey of ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is OEUMSKGEVIWXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O4/c1-4-23-9-15(21-22-23)11-27-16(18(19,20)17(25)26-5-2)13-7-6-12(3)14(8-13)10-24/h6-9,16,24H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 383.40 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 135123186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).