(11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid

C23H29F3O4 — CID 162602779

IUPAC(11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid
SMILESO=C(O)C1CCCCCCCC/C=C/C=C/C(COc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C23H29F3O4/c24-23(25,26)18-12-11-14-19(16-18)29-17-20-13-9-7-5-3-1-2-4-6-8-10-15-21(30-20)22(27)28/h5,7,9,11-14,16,20-21H,1-4,6,8,10,15,17H2,(H,27,28)/b7-5+,13-9+
InChIKeyXMPHOPULXLOQNU-WWFUZLPXSA-N
MW426.48 g/mol
LogP6.17
Rot. Bonds4

About (11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid

(11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid (PubChem CID 162602779) has the molecular formula C23H29F3O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is (11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid.

Molecular Properties

Compound Name(11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid
PubChem CID162602779
Molecular FormulaC23H29F3O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name(11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid
SMILESO=C(O)C1CCCCCCCC/C=C/C=C/C(COc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C23H29F3O4/c24-23(25,26)18-12-11-14-19(16-18)29-17-20-13-9-7-5-3-1-2-4-6-8-10-15-21(30-20)22(27)28/h5,7,9,11-14,16,20-21H,1-4,6,8,10,15,17H2,(H,27,28)/b7-5+,13-9+
InChIKeyXMPHOPULXLOQNU-WWFUZLPXSA-N
XLogP6.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 62298692
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2-cyclopropyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117245508
(3R,5S)-N-cyclohexyl-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 131939512
1-cyclobutyloxy-3-(trifluoromethyl)benzene
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CID 8024431
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
(4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one
CID 90933655
oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane
CID 2944187
2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride
CID 66832770
N-piperidin-4-yl-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 119386965
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833

Frequently Asked Questions

What is the IUPAC name of (11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid?
The IUPAC name of (11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid (CID 162602779) is (11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid.
What is the SMILES notation for (11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid?
The canonical SMILES for (11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid is O=C(O)C1CCCCCCCC/C=C/C=C/C(COc2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of (11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid?
The InChIKey is XMPHOPULXLOQNU-WWFUZLPXSA-N. The full InChI is InChI=1S/C23H29F3O4/c24-23(25,26)18-12-11-14-19(16-18)29-17-20-13-9-7-5-3-1-2-4-6-8-10-15-21(30-20)22(27)28/h5,7,9,11-14,16,20-21H,1-4,6,8,10,15,17H2,(H,27,28)/b7-5+,13-9+.
What are the key properties of (11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid?
(11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid has a molecular weight of 426.48 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid is sourced from PubChem (CID 162602779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).