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

C32H44N2O4 — CID 68610746

IUPAC(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
SMILESCCCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C32H44N2O4/c1-3-4-5-6-7-8-24-11-16-30(17-12-24)38-32(36)26-14-9-25(10-15-26)13-18-31(35)37-22-23(2)27-19-28(33)21-29(34)20-27/h9-10,13-15,18-21,23-24,30H,3-8,11-12,16-17,22,33-34H2,1-2H3/b18-13+
InChIKeyALUNEXDEKNDVLR-QGOAFFKASA-N
MW520.71 g/mol
LogP7.29
Rot. Bonds13

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

(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 68610746) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is (4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID68610746
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
SMILESCCCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C32H44N2O4/c1-3-4-5-6-7-8-24-11-16-30(17-12-24)38-32(36)26-14-9-25(10-15-26)13-18-31(35)37-22-23(2)27-19-28(33)21-29(34)20-27/h9-10,13-15,18-21,23-24,30H,3-8,11-12,16-17,22,33-34H2,1-2H3/b18-13+
InChIKeyALUNEXDEKNDVLR-QGOAFFKASA-N
XLogP7.29
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 91118983
(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-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-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
CID 68613237
(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
[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
CID 90896056
(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-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-[(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-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of (4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate (CID 68610746) is (4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for (4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for (4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate is CCCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1.
What is the InChIKey of (4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is ALUNEXDEKNDVLR-QGOAFFKASA-N. The full InChI is InChI=1S/C32H44N2O4/c1-3-4-5-6-7-8-24-11-16-30(17-12-24)38-32(36)26-14-9-25(10-15-26)13-18-31(35)37-22-23(2)27-19-28(33)21-29(34)20-27/h9-10,13-15,18-21,23-24,30H,3-8,11-12,16-17,22,33-34H2,1-2H3/b18-13+.
What are the key properties of (4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate?
(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 520.71 g/mol, XLogP of 7.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 68610746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).