(4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate

C28H36N2O4 — CID 91118983

IUPAC(4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
SMILESCCCC1CCC(OC(=O)c2ccc(C=CC(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C28H36N2O4/c1-3-4-20-7-12-26(13-8-20)34-28(32)22-10-5-21(6-11-22)9-14-27(31)33-18-19(2)23-15-24(29)17-25(30)16-23/h5-6,9-11,14-17,19-20,26H,3-4,7-8,12-13,18,29-30H2,1-2H3
InChIKeyJMAHTSFVSPYOEU-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.73
Rot. Bonds9

About (4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate

(4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 91118983) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID91118983
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
SMILESCCCC1CCC(OC(=O)c2ccc(C=CC(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C28H36N2O4/c1-3-4-20-7-12-26(13-8-20)34-28(32)22-10-5-21(6-11-22)9-14-27(31)33-18-19(2)23-15-24(29)17-25(30)16-23/h5-6,9-11,14-17,19-20,26H,3-4,7-8,12-13,18,29-30H2,1-2H3
InChIKeyJMAHTSFVSPYOEU-UHFFFAOYSA-N
XLogP5.73
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.73
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'}

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Related Compounds

(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 68610746
(4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 90694792
(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91347385
(4-butylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate;(4-propylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 158274137
(4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
CID 68613237
[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
CID 90896056
(4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610661
(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610515
(4-hexylcyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611938
(4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611043
[4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate
CID 91248860
(4-octylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-9-[4-(4-octylcyclohexyl)oxycarbonylphenyl]-3,7-dioxonona-1,8-dienyl]benzoate
CID 87514984

Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of (4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate (CID 91118983) is (4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for (4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for (4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate is CCCC1CCC(OC(=O)c2ccc(C=CC(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is JMAHTSFVSPYOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-3-4-20-7-12-26(13-8-20)34-28(32)22-10-5-21(6-11-22)9-14-27(31)33-18-19(2)23-15-24(29)17-25(30)16-23/h5-6,9-11,14-17,19-20,26H,3-4,7-8,12-13,18,29-30H2,1-2H3.
What are the key properties of (4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate?
(4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 464.61 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 91118983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).