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

C18H18ClF3O3 — CID 143298421

IUPAC2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid
SMILESO=C(O)C(OC1=CC(C(F)(F)F)=CCC=C1)/C1=C/CCC(Cl)/C=C\C1
InChIInChI=1S/C18H18ClF3O3/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/h2-3,6-8,10-11,14,16H,1,4-5,9H2,(H,23,24)/b8-3-,12-6+
InChIKeyOFWMRRGOPFIYBK-NSRAGWQASA-N
MW374.79 g/mol
LogP5.06
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

2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid (PubChem CID 143298421) has the molecular formula C18H18ClF3O3 and a molecular weight of 374.79 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.

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
PubChem CID143298421
Molecular FormulaC18H18ClF3O3
Molecular Weight374.79 g/mol
Exact Mass374.09
IUPAC Name2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid
SMILESO=C(O)C(OC1=CC(C(F)(F)F)=CCC=C1)/C1=C/CCC(Cl)/C=C\C1
InChIInChI=1S/C18H18ClF3O3/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/h2-3,6-8,10-11,14,16H,1,4-5,9H2,(H,23,24)/b8-3-,12-6+
InChIKeyOFWMRRGOPFIYBK-NSRAGWQASA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.79
LogP ≤ 55.06
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

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

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?
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 (CID 143298421) is 2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid.
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?
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 is 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?
The InChIKey is OFWMRRGOPFIYBK-NSRAGWQASA-N. The full InChI is InChI=1S/C18H18ClF3O3/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/h2-3,6-8,10-11,14,16H,1,4-5,9H2,(H,23,24)/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?
2-[(1E,6Z)-5-chlorocycloocta-1,6-dien-1-yl]-2-[3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxyacetic acid has a molecular weight of 374.79 g/mol, XLogP of 5.06, 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 is sourced from PubChem (CID 143298421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).