2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate

C22H26F6O4 — CID 58776419

IUPAC2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1CCC(COc2ccc(OCC)c(C(F)(F)F)c2C(F)(F)F)CC1
InChIInChI=1S/C22H26F6O4/c1-3-18(29)31-12-11-14-5-7-15(8-6-14)13-32-17-10-9-16(30-4-2)19(21(23,24)25)20(17)22(26,27)28/h3,9-10,14-15H,1,4-8,11-13H2,2H3
InChIKeyKZJSHMPQDZMLAO-UHFFFAOYSA-N
MW468.43 g/mol
LogP6.43
Rot. Bonds9

About 2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate

2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate (PubChem CID 58776419) has the molecular formula C22H26F6O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is 2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate
PubChem CID58776419
Molecular FormulaC22H26F6O4
Molecular Weight468.43 g/mol
Exact Mass468.17
IUPAC Name2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1CCC(COc2ccc(OCC)c(C(F)(F)F)c2C(F)(F)F)CC1
InChIInChI=1S/C22H26F6O4/c1-3-18(29)31-12-11-14-5-7-15(8-6-14)13-32-17-10-9-16(30-4-2)19(21(23,24)25)20(17)22(26,27)28/h3,9-10,14-15H,1,4-8,11-13H2,2H3
InChIKeyKZJSHMPQDZMLAO-UHFFFAOYSA-N
XLogP6.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate (CID 58776419) is 2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate is C=CC(=O)OCCC1CCC(COc2ccc(OCC)c(C(F)(F)F)c2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate?
The InChIKey is KZJSHMPQDZMLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6O4/c1-3-18(29)31-12-11-14-5-7-15(8-6-14)13-32-17-10-9-16(30-4-2)19(21(23,24)25)20(17)22(26,27)28/h3,9-10,14-15H,1,4-8,11-13H2,2H3.
What are the key properties of 2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate?
2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate has a molecular weight of 468.43 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate is sourced from PubChem (CID 58776419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).