ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate

C18H17F3N2O5 — CID 70687190

IUPACethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C\c2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC
InChIInChI=1S/C18H17F3N2O5/c1-3-27-16(24)10-28-13-7-5-11(8-14(13)26-2)4-6-12-9-15(18(19,20)21)23-17(25)22-12/h4-9H,3,10H2,1-2H3,(H,22,23,25)/b6-4-
InChIKeyMXGVUZGVYAUXBI-XQRVVYSFSA-N
MW398.34 g/mol
LogP2.91
Rot. Bonds7

About ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate

ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate (PubChem CID 70687190) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate
PubChem CID70687190
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Nameethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C\c2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC
InChIInChI=1S/C18H17F3N2O5/c1-3-27-16(24)10-28-13-7-5-11(8-14(13)26-2)4-6-12-9-15(18(19,20)21)23-17(25)22-12/h4-9H,3,10H2,1-2H3,(H,22,23,25)/b6-4-
InChIKeyMXGVUZGVYAUXBI-XQRVVYSFSA-N
XLogP2.91
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate (CID 70687190) is ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C\c2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC.
What is the InChIKey of ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate?
The InChIKey is MXGVUZGVYAUXBI-XQRVVYSFSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-3-27-16(24)10-28-13-7-5-11(8-14(13)26-2)4-6-12-9-15(18(19,20)21)23-17(25)22-12/h4-9H,3,10H2,1-2H3,(H,22,23,25)/b6-4-.
What are the key properties of ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate?
ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate has a molecular weight of 398.34 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methoxy-4-[(Z)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetate is sourced from PubChem (CID 70687190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).