5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid

C15H11F4NO4 — CID 134390183

IUPAC5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid
SMILESC/C1=C(\F)C(F)=C=C(COCc2cc(C(=O)O)no2)/C(F)=C(/F)C1
InChIInChI=1S/C15H11F4NO4/c1-7-2-10(16)14(19)8(3-11(17)13(7)18)5-23-6-9-4-12(15(21)22)20-24-9/h4H,2,5-6H2,1H3,(H,21,22)/b13-7+,14-10-
InChIKeyNXHWMWUEWUNAHH-SAYYJYSRSA-N
MW345.25 g/mol
LogP4.07
Rot. Bonds5

About 5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid

5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 134390183) has the molecular formula C15H11F4NO4 and a molecular weight of 345.25 g/mol. Its IUPAC name is 5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID134390183
Molecular FormulaC15H11F4NO4
Molecular Weight345.25 g/mol
Exact Mass345.06
IUPAC Name5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid
SMILESC/C1=C(\F)C(F)=C=C(COCc2cc(C(=O)O)no2)/C(F)=C(/F)C1
InChIInChI=1S/C15H11F4NO4/c1-7-2-10(16)14(19)8(3-11(17)13(7)18)5-23-6-9-4-12(15(21)22)20-24-9/h4H,2,5-6H2,1H3,(H,21,22)/b13-7+,14-10-
InChIKeyNXHWMWUEWUNAHH-SAYYJYSRSA-N
XLogP4.07
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid with MolForge

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Related Compounds

Methyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate
CID 10034860
Ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate
CID 8027233
5-(Methoxymethyl)-1,2-oxazole-3-carboxylic acid
CID 19374997
3-Ethyl 3,5-isoxazoledicarboxylate
CID 21648486
3-(Methoxymethyl)-1,2-oxazole-5-carboxylic acid
CID 57582331
3-(Methoxycarbonyl)-1,2-oxazole-5-carboxylic acid
CID 71695313
5-(Methoxycarbonyl)-1,2-oxazole-3-carboxylic acid
CID 83481179
CID 178200808
CID 178200808
Dimethyl isoxazole-3,5-dicarboxylate
CID 101668262
5-(2,2,2-Trifluoroethoxymethyl)isoxazole-3-carboxylic acid
CID 61397599
Ethyl 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate
CID 68016202
Ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate
CID 89194244

Frequently Asked Questions

What is the IUPAC name of 5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid (CID 134390183) is 5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid is C/C1=C(\F)C(F)=C=C(COCc2cc(C(=O)O)no2)/C(F)=C(/F)C1.
What is the InChIKey of 5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is NXHWMWUEWUNAHH-SAYYJYSRSA-N. The full InChI is InChI=1S/C15H11F4NO4/c1-7-2-10(16)14(19)8(3-11(17)13(7)18)5-23-6-9-4-12(15(21)22)20-24-9/h4H,2,5-6H2,1H3,(H,21,22)/b13-7+,14-10-.
What are the key properties of 5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid?
5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 345.25 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 134390183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).