3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid

C17H15F3N2O4 — CID 139654305

IUPAC3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1cnc(C)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O4/c1-9(25-3)14(16(23)24)13-8-21-10(2)22-15(13)26-12-6-4-5-11(7-12)17(18,19)20/h4-8H,1-3H3,(H,23,24)
InChIKeyHGZAANGTBCLCQQ-UHFFFAOYSA-N
MW368.31 g/mol
LogP4.06
Rot. Bonds5

About 3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid

3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid (PubChem CID 139654305) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid
PubChem CID139654305
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Name3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1cnc(C)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O4/c1-9(25-3)14(16(23)24)13-8-21-10(2)22-15(13)26-12-6-4-5-11(7-12)17(18,19)20/h4-8H,1-3H3,(H,23,24)
InChIKeyHGZAANGTBCLCQQ-UHFFFAOYSA-N
XLogP4.06
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid
CID 139654304
1-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanone
CID 170916930
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
5-methoxy-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
CID 103241247
5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid
CID 67832312
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
N,2,5-trimethyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 80874515
5-amino-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CID 81446828
2-methyl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbonyl chloride
CID 15104281
3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate
CID 6930221
6-chloro-2-fluoro-3-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxylic acid
CID 157036894
3,5-difluoro-4-methyl-2-phenoxy-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 57090864

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid?
The IUPAC name of 3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid (CID 139654305) is 3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid is COC(C)=C(C(=O)O)c1cnc(C)nc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid?
The InChIKey is HGZAANGTBCLCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-9(25-3)14(16(23)24)13-8-21-10(2)22-15(13)26-12-6-4-5-11(7-12)17(18,19)20/h4-8H,1-3H3,(H,23,24).
What are the key properties of 3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid?
3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid has a molecular weight of 368.31 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid is sourced from PubChem (CID 139654305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).