ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate

C32H35NO2 — CID 26460

IUPACethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(C2CCN(CCC=C3c4ccccc4CCc4ccccc43)CC2)cc1
InChIInChI=1S/C32H35NO2/c1-2-35-32(34)28-17-13-24(14-18-28)25-19-22-33(23-20-25)21-7-12-31-29-10-5-3-8-26(29)15-16-27-9-4-6-11-30(27)31/h3-6,8-14,17-18,25H,2,7,15-16,19-23H2,1H3
InChIKeyBZORBFKGXSDKRY-UHFFFAOYSA-N
MW465.64 g/mol
LogP6.66
Rot. Bonds6

About ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate

ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate (PubChem CID 26460) has the molecular formula C32H35NO2 and a molecular weight of 465.64 g/mol. Its IUPAC name is ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate
PubChem CID26460
Molecular FormulaC32H35NO2
Molecular Weight465.64 g/mol
Exact Mass465.27
IUPAC Nameethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(C2CCN(CCC=C3c4ccccc4CCc4ccccc43)CC2)cc1
InChIInChI=1S/C32H35NO2/c1-2-35-32(34)28-17-13-24(14-18-28)25-19-22-33(23-20-25)21-7-12-31-29-10-5-3-8-26(29)15-16-27-9-4-6-11-30(27)31/h3-6,8-14,17-18,25H,2,7,15-16,19-23H2,1H3
InChIKeyBZORBFKGXSDKRY-UHFFFAOYSA-N
XLogP6.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate?
The IUPAC name of ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate (CID 26460) is ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate?
The canonical SMILES for ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate is CCOC(=O)c1ccc(C2CCN(CCC=C3c4ccccc4CCc4ccccc43)CC2)cc1.
What is the InChIKey of ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate?
The InChIKey is BZORBFKGXSDKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO2/c1-2-35-32(34)28-17-13-24(14-18-28)25-19-22-33(23-20-25)21-7-12-31-29-10-5-3-8-26(29)15-16-27-9-4-6-11-30(27)31/h3-6,8-14,17-18,25H,2,7,15-16,19-23H2,1H3.
What are the key properties of ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate?
ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate has a molecular weight of 465.64 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 26460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).