[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate

C25H27F3N2O4 — CID 91306984

IUPAC[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESNc1cc(N)cc(CCOC(=O)C=Cc2ccc(OC(=O)C3CCC(C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C25H27F3N2O4/c26-25(27,28)19-6-4-18(5-7-19)24(32)34-22-8-1-16(2-9-22)3-10-23(31)33-12-11-17-13-20(29)15-21(30)14-17/h1-3,8-10,13-15,18-19H,4-7,11-12,29-30H2
InChIKeyIWNVVVAQSVGABE-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.92
Rot. Bonds7

About [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate

[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 91306984) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID91306984
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESNc1cc(N)cc(CCOC(=O)C=Cc2ccc(OC(=O)C3CCC(C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C25H27F3N2O4/c26-25(27,28)19-6-4-18(5-7-19)24(32)34-22-8-1-16(2-9-22)3-10-23(31)33-12-11-17-13-20(29)15-21(30)14-17/h1-3,8-10,13-15,18-19H,4-7,11-12,29-30H2
InChIKeyIWNVVVAQSVGABE-UHFFFAOYSA-N
XLogP4.92
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.92
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-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 90698672
[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-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91549658
(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid
CID 68611160
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
[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
2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate
CID 90065998
2-(3,5-diaminophenyl)ethyl (E)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 144577579
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-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 91306984) is [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate is Nc1cc(N)cc(CCOC(=O)C=Cc2ccc(OC(=O)C3CCC(C(F)(F)F)CC3)cc2)c1.
What is the InChIKey of [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is IWNVVVAQSVGABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c26-25(27,28)19-6-4-18(5-7-19)24(32)34-22-8-1-16(2-9-22)3-10-23(31)33-12-11-17-13-20(29)15-21(30)14-17/h1-3,8-10,13-15,18-19H,4-7,11-12,29-30H2.
What are the key properties of [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate?
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 476.50 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 91306984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).