ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate

C32H34ClNO2 — CID 50852557

IUPACethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(Cl)cc2)CCN(CCC=C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C32H34ClNO2/c1-2-36-31(35)32(26-15-17-27(33)18-16-26)19-22-34(23-20-32)21-7-12-30-28-10-5-3-8-24(28)13-14-25-9-4-6-11-29(25)30/h3-6,8-12,15-18H,2,7,13-14,19-23H2,1H3
InChIKeyGVOAFCYKGIZTQX-UHFFFAOYSA-N
MW500.08 g/mol
LogP6.86
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate

ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate (PubChem CID 50852557) has the molecular formula C32H34ClNO2 and a molecular weight of 500.08 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate
PubChem CID50852557
Molecular FormulaC32H34ClNO2
Molecular Weight500.08 g/mol
Exact Mass499.23
IUPAC Nameethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(Cl)cc2)CCN(CCC=C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C32H34ClNO2/c1-2-36-31(35)32(26-15-17-27(33)18-16-26)19-22-34(23-20-32)21-7-12-30-28-10-5-3-8-24(28)13-14-25-9-4-6-11-29(25)30/h3-6,8-12,15-18H,2,7,13-14,19-23H2,1H3
InChIKeyGVOAFCYKGIZTQX-UHFFFAOYSA-N
XLogP6.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.08
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 56848200
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 66758140
methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate
CID 88587502
ethyl 1-(3-oxobutyl)-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 138398169
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;6-(dimethylamino)-4,4-diphenylheptan-3-one;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 173143700
1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 66758938
ethyl 4-phenyl-1-(3,3,3-triphenylpropyl)piperidine-4-carboxylate;hydrochloride
CID 70621572
ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate
CID 71167761
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109
2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid
CID 66758931
2-pyrrolidin-1-ylethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 138454525

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate (CID 50852557) is ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate is CCOC(=O)C1(c2ccc(Cl)cc2)CCN(CCC=C2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate?
The InChIKey is GVOAFCYKGIZTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO2/c1-2-36-31(35)32(26-15-17-27(33)18-16-26)19-22-34(23-20-32)21-7-12-30-28-10-5-3-8-24(28)13-14-25-9-4-6-11-29(25)30/h3-6,8-12,15-18H,2,7,13-14,19-23H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate?
ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate has a molecular weight of 500.08 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate is sourced from PubChem (CID 50852557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).