(Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

C23H27F3O5 — CID 142858566

IUPAC(Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H]2C[C@@H](O2)O[C@@H]1/C=C/CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3O5/c24-23(25,26)16-8-7-9-17(14-16)29-13-6-5-11-19-18(20-15-22(30-19)31-20)10-3-1-2-4-12-21(27)28/h1,3,5,7-9,11,14,18-20,22H,2,4,6,10,12-13,15H2,(H,27,28)/b3-1-,11-5+/t18-,19-,20+,22-/m1/s1
InChIKeyLXCRNCVHBSQWQP-LRRQJCDGSA-N
MW440.46 g/mol
LogP5.36
Rot. Bonds11

About (Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

(Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid (PubChem CID 142858566) has the molecular formula C23H27F3O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is (Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
PubChem CID142858566
Molecular FormulaC23H27F3O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Name(Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H]2C[C@@H](O2)O[C@@H]1/C=C/CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3O5/c24-23(25,26)16-8-7-9-17(14-16)29-13-6-5-11-19-18(20-15-22(30-19)31-20)10-3-1-2-4-12-21(27)28/h1,3,5,7-9,11,14,18-20,22H,2,4,6,10,12-13,15H2,(H,27,28)/b3-1-,11-5+/t18-,19-,20+,22-/m1/s1
InChIKeyLXCRNCVHBSQWQP-LRRQJCDGSA-N
XLogP5.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid (CID 142858566) is (Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@@H]2C[C@@H](O2)O[C@@H]1/C=C/CCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid?
The InChIKey is LXCRNCVHBSQWQP-LRRQJCDGSA-N. The full InChI is InChI=1S/C23H27F3O5/c24-23(25,26)16-8-7-9-17(14-16)29-13-6-5-11-19-18(20-15-22(30-19)31-20)10-3-1-2-4-12-21(27)28/h1,3,5,7-9,11,14,18-20,22H,2,4,6,10,12-13,15H2,(H,27,28)/b3-1-,11-5+/t18-,19-,20+,22-/m1/s1.
What are the key properties of (Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid?
(Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid has a molecular weight of 440.46 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,3R,4S,5S)-3-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid is sourced from PubChem (CID 142858566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).