[4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate

C33H38F6O5 — CID 58776354

IUPAC[4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate
SMILESC=CC(=O)CC1CCC(C23CCC(C4COC(c5ccc(OC(=O)C=C)c(C(F)(F)F)c5C(F)(F)F)OC4)(CC2)CC3)CC1
InChIInChI=1S/C33H38F6O5/c1-3-23(40)17-20-5-7-21(8-6-20)30-11-14-31(15-12-30,16-13-30)22-18-42-29(43-19-22)24-9-10-25(44-26(41)4-2)28(33(37,38)39)27(24)32(34,35)36/h3-4,9-10,20-22,29H,1-2,5-8,11-19H2
InChIKeyYWWQAGWVXYQGJY-UHFFFAOYSA-N
MW628.65 g/mol
LogP8.77
Rot. Bonds8

About [4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate

[4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate (PubChem CID 58776354) has the molecular formula C33H38F6O5 and a molecular weight of 628.65 g/mol. Its IUPAC name is [4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate
PubChem CID58776354
Molecular FormulaC33H38F6O5
Molecular Weight628.65 g/mol
Exact Mass628.26
IUPAC Name[4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate
SMILESC=CC(=O)CC1CCC(C23CCC(C4COC(c5ccc(OC(=O)C=C)c(C(F)(F)F)c5C(F)(F)F)OC4)(CC2)CC3)CC1
InChIInChI=1S/C33H38F6O5/c1-3-23(40)17-20-5-7-21(8-6-20)30-11-14-31(15-12-30,16-13-30)22-18-42-29(43-19-22)24-9-10-25(44-26(41)4-2)28(33(37,38)39)27(24)32(34,35)36/h3-4,9-10,20-22,29H,1-2,5-8,11-19H2
InChIKeyYWWQAGWVXYQGJY-UHFFFAOYSA-N
XLogP8.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate?
The IUPAC name of [4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate (CID 58776354) is [4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate?
The canonical SMILES for [4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate is C=CC(=O)CC1CCC(C23CCC(C4COC(c5ccc(OC(=O)C=C)c(C(F)(F)F)c5C(F)(F)F)OC4)(CC2)CC3)CC1.
What is the InChIKey of [4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate?
The InChIKey is YWWQAGWVXYQGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F6O5/c1-3-23(40)17-20-5-7-21(8-6-20)30-11-14-31(15-12-30,16-13-30)22-18-42-29(43-19-22)24-9-10-25(44-26(41)4-2)28(33(37,38)39)27(24)32(34,35)36/h3-4,9-10,20-22,29H,1-2,5-8,11-19H2.
What are the key properties of [4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate?
[4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate has a molecular weight of 628.65 g/mol, XLogP of 8.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[4-(2-oxobut-3-enyl)cyclohexyl]-1-bicyclo[2.2.2]octanyl]-1,3-dioxan-2-yl]-2,3-bis(trifluoromethyl)phenyl] prop-2-enoate is sourced from PubChem (CID 58776354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).