[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate

C24H25F3N2O4 — CID 90698672

IUPAC[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESNc1cc(N)cc(COC(=O)C=Cc2ccc(OC(=O)C3CCC(C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C24H25F3N2O4/c25-24(26,27)18-6-4-17(5-7-18)23(31)33-21-8-1-15(2-9-21)3-10-22(30)32-14-16-11-19(28)13-20(29)12-16/h1-3,8-13,17-18H,4-7,14,28-29H2
InChIKeyWQQIQEDIOARWQJ-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.88
Rot. Bonds6

About [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate

[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 90698672) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID90698672
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESNc1cc(N)cc(COC(=O)C=Cc2ccc(OC(=O)C3CCC(C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C24H25F3N2O4/c25-24(26,27)18-6-4-17(5-7-18)23(31)33-21-8-1-15(2-9-21)3-10-22(30)32-14-16-11-19(28)13-20(29)12-16/h1-3,8-13,17-18H,4-7,14,28-29H2
InChIKeyWQQIQEDIOARWQJ-UHFFFAOYSA-N
XLogP4.88
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91306984
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid
CID 68611160
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91549658
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68613127
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[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-(trifluoromethoxy)cyclohexane-1-carboxylate
CID 68610491
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 76720969
[4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68611021
[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202604
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-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 90698672) is [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate is Nc1cc(N)cc(COC(=O)C=Cc2ccc(OC(=O)C3CCC(C(F)(F)F)CC3)cc2)c1.
What is the InChIKey of [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is WQQIQEDIOARWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4/c25-24(26,27)18-6-4-17(5-7-18)23(31)33-21-8-1-15(2-9-21)3-10-22(30)32-14-16-11-19(28)13-20(29)12-16/h1-3,8-13,17-18H,4-7,14,28-29H2.
What are the key properties of [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate?
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 462.47 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 90698672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).