[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate

C26H29F3N2O5 — CID 68610491

IUPAC[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate
SMILESCC(COC(=O)/C=C/c1ccc(OC(=O)C2CCC(OC(F)(F)F)CC2)cc1)c1cc(N)cc(N)c1
InChIInChI=1S/C26H29F3N2O5/c1-16(19-12-20(30)14-21(31)13-19)15-34-24(32)11-4-17-2-7-22(8-3-17)35-25(33)18-5-9-23(10-6-18)36-26(27,28)29/h2-4,7-8,11-14,16,18,23H,5-6,9-10,15,30-31H2,1H3/b11-4+
InChIKeyNHMXZYNFFFDEPH-NYYWCZLTSA-N
MW506.52 g/mol
LogP5.21
Rot. Bonds8

About [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate

[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate (PubChem CID 68610491) has the molecular formula C26H29F3N2O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate
PubChem CID68610491
Molecular FormulaC26H29F3N2O5
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC Name[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate
SMILESCC(COC(=O)/C=C/c1ccc(OC(=O)C2CCC(OC(F)(F)F)CC2)cc1)c1cc(N)cc(N)c1
InChIInChI=1S/C26H29F3N2O5/c1-16(19-12-20(30)14-21(31)13-19)15-34-24(32)11-4-17-2-7-22(8-3-17)35-25(33)18-5-9-23(10-6-18)36-26(27,28)29/h2-4,7-8,11-14,16,18,23H,5-6,9-10,15,30-31H2,1H3/b11-4+
InChIKeyNHMXZYNFFFDEPH-NYYWCZLTSA-N
XLogP5.21
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate
CID 68610492
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate
CID 68612656
[4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate
CID 91248860
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate
CID 68611620
[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-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91306984
(4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 91118983
(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 68610746
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate
CID 68610772
6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 68611336

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate (CID 68610491) is [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate is CC(COC(=O)/C=C/c1ccc(OC(=O)C2CCC(OC(F)(F)F)CC2)cc1)c1cc(N)cc(N)c1.
What is the InChIKey of [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate?
The InChIKey is NHMXZYNFFFDEPH-NYYWCZLTSA-N. The full InChI is InChI=1S/C26H29F3N2O5/c1-16(19-12-20(30)14-21(31)13-19)15-34-24(32)11-4-17-2-7-22(8-3-17)35-25(33)18-5-9-23(10-6-18)36-26(27,28)29/h2-4,7-8,11-14,16,18,23H,5-6,9-10,15,30-31H2,1H3/b11-4+.
What are the key properties of [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate?
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate has a molecular weight of 506.52 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 68610491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).