[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate

C23H29F3O4 — CID 91549658

IUPAC[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCCCCCOC(=O)C=Cc1ccc(OC(=O)C2CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H29F3O4/c1-2-3-4-5-16-29-21(27)15-8-17-6-13-20(14-7-17)30-22(28)18-9-11-19(12-10-18)23(24,25)26/h6-8,13-15,18-19H,2-5,9-12,16H2,1H3
InChIKeyXOSZTAVJTWJDLO-UHFFFAOYSA-N
MW426.48 g/mol
LogP6.10
Rot. Bonds9

About [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate

[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 91549658) has the molecular formula C23H29F3O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID91549658
Molecular FormulaC23H29F3O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCCCCCOC(=O)C=Cc1ccc(OC(=O)C2CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H29F3O4/c1-2-3-4-5-16-29-21(27)15-8-17-6-13-20(14-7-17)30-22(28)18-9-11-19(12-10-18)23(24,25)26/h6-8,13-15,18-19H,2-5,9-12,16H2,1H3
InChIKeyXOSZTAVJTWJDLO-UHFFFAOYSA-N
XLogP6.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91306984
(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid
CID 68611160
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 90698672
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 68611336
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 173096976
3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid
CID 91068956
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 91234403
[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate
CID 68612656

Frequently Asked Questions

What is the IUPAC name of [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 91549658) is [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate is CCCCCCOC(=O)C=Cc1ccc(OC(=O)C2CCC(C(F)(F)F)CC2)cc1.
What is the InChIKey of [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is XOSZTAVJTWJDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3O4/c1-2-3-4-5-16-29-21(27)15-8-17-6-13-20(14-7-17)30-22(28)18-9-11-19(12-10-18)23(24,25)26/h6-8,13-15,18-19H,2-5,9-12,16H2,1H3.
What are the key properties of [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate?
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 91549658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).