(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate

C32H44N2O4 — CID 91347385

IUPAC(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCCCCCCCCC1CCC(OC(=O)c2ccc(C=CC(=O)OCCc3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C32H44N2O4/c1-2-3-4-5-6-7-8-24-11-16-30(17-12-24)38-32(36)27-14-9-25(10-15-27)13-18-31(35)37-20-19-26-21-28(33)23-29(34)22-26/h9-10,13-15,18,21-24,30H,2-8,11-12,16-17,19-20,33-34H2,1H3
InChIKeyPRRVEWINEZWFOE-UHFFFAOYSA-N
MW520.71 g/mol
LogP7.12
Rot. Bonds14

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

(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 91347385) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is (4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID91347385
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCCCCCCCCC1CCC(OC(=O)c2ccc(C=CC(=O)OCCc3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C32H44N2O4/c1-2-3-4-5-6-7-8-24-11-16-30(17-12-24)38-32(36)27-14-9-25(10-15-27)13-18-31(35)37-20-19-26-21-28(33)23-29(34)22-26/h9-10,13-15,18,21-24,30H,2-8,11-12,16-17,19-20,33-34H2,1H3
InChIKeyPRRVEWINEZWFOE-UHFFFAOYSA-N
XLogP7.12
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 57.12
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-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610515
(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 68610746
(4-hexylcyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611938
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
(4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611043
(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-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610661
(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-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-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate
CID 87515260
(4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
CID 68613237

Frequently Asked Questions

What is the IUPAC name of (4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of (4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate (CID 91347385) is (4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for (4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for (4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate is CCCCCCCCC1CCC(OC(=O)c2ccc(C=CC(=O)OCCc3cc(N)cc(N)c3)cc2)CC1.
What is the InChIKey of (4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is PRRVEWINEZWFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-2-3-4-5-6-7-8-24-11-16-30(17-12-24)38-32(36)27-14-9-25(10-15-27)13-18-31(35)37-20-19-26-21-28(33)23-29(34)22-26/h9-10,13-15,18,21-24,30H,2-8,11-12,16-17,19-20,33-34H2,1H3.
What are the key properties of (4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 520.71 g/mol, XLogP of 7.12, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 91347385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).