2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane

C20H24ClF3O3 — CID 143298420

IUPAC2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane
SMILESCC.O=C(O)C(OC1=CC(C(F)(F)F)=CCC=C1)/C1=C/CCC(Cl)/C=C\C1
InChIInChI=1S/C18H18ClF3O3.C2H6/c19-14-8-3-5-12(6-4-9-14)16(17(23)24)25-15-10-2-1-7-13(11-15)18(20,21)22;1-2/h2-3,6-8,10-11,14,16H,1,4-5,9H2,(H,23,24);1-2H3/b8-3-,12-6+;
InChIKeyKQKHEVGESKUMAS-WSVYSKMYSA-N
MW404.86 g/mol
LogP6.09
Rot. Bonds4

About 2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane

2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane (PubChem CID 143298420) has the molecular formula C20H24ClF3O3 and a molecular weight of 404.86 g/mol. Its IUPAC name is 2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane.

Molecular Properties

Compound Name2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane
PubChem CID143298420
Molecular FormulaC20H24ClF3O3
Molecular Weight404.86 g/mol
Exact Mass404.14
IUPAC Name2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane
SMILESCC.O=C(O)C(OC1=CC(C(F)(F)F)=CCC=C1)/C1=C/CCC(Cl)/C=C\C1
InChIInChI=1S/C18H18ClF3O3.C2H6/c19-14-8-3-5-12(6-4-9-14)16(17(23)24)25-15-10-2-1-7-13(11-15)18(20,21)22;1-2/h2-3,6-8,10-11,14,16H,1,4-5,9H2,(H,23,24);1-2H3/b8-3-,12-6+;
InChIKeyKQKHEVGESKUMAS-WSVYSKMYSA-N
XLogP6.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.86
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-Methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid
CID 123828273
2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid
CID 143298421

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane?
The IUPAC name of 2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane (CID 143298420) is 2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane.
What is the SMILES notation for 2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane?
The canonical SMILES for 2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane is CC.O=C(O)C(OC1=CC(C(F)(F)F)=CCC=C1)/C1=C/CCC(Cl)/C=C\C1.
What is the InChIKey of 2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane?
The InChIKey is KQKHEVGESKUMAS-WSVYSKMYSA-N. The full InChI is InChI=1S/C18H18ClF3O3.C2H6/c19-14-8-3-5-12(6-4-9-14)16(17(23)24)25-15-10-2-1-7-13(11-15)18(20,21)22;1-2/h2-3,6-8,10-11,14,16H,1,4-5,9H2,(H,23,24);1-2H3/b8-3-,12-6+;.
What are the key properties of 2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane?
2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane has a molecular weight of 404.86 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid;ethane is sourced from PubChem (CID 143298420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).