ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate

C32H35N5O3 — CID 68766284

IUPACethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate
SMILESCCOC(=O)CCCn1nnc(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)n1
InChIInChI=1S/C32H35N5O3/c1-2-40-31(39)19-12-21-37-34-30(33-35-37)23-25-24-36(22-20-29(25)38)32(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18,23,29,38H,2,12,19-22,24H2,1H3/b25-23-
InChIKeyMBUDZXRQWNRZAU-BZZOAKBMSA-N
MW537.66 g/mol
LogP4.46
Rot. Bonds10

About ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate

ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate (PubChem CID 68766284) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate
PubChem CID68766284
Molecular FormulaC32H35N5O3
Molecular Weight537.66 g/mol
Exact Mass537.27
IUPAC Nameethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate
SMILESCCOC(=O)CCCn1nnc(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)n1
InChIInChI=1S/C32H35N5O3/c1-2-40-31(39)19-12-21-37-34-30(33-35-37)23-25-24-36(22-20-29(25)38)32(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18,23,29,38H,2,12,19-22,24H2,1H3/b25-23-
InChIKeyMBUDZXRQWNRZAU-BZZOAKBMSA-N
XLogP4.46
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate?
The IUPAC name of ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate (CID 68766284) is ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate is CCOC(=O)CCCn1nnc(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)n1.
What is the InChIKey of ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate?
The InChIKey is MBUDZXRQWNRZAU-BZZOAKBMSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-2-40-31(39)19-12-21-37-34-30(33-35-37)23-25-24-36(22-20-29(25)38)32(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18,23,29,38H,2,12,19-22,24H2,1H3/b25-23-.
What are the key properties of ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate?
ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate has a molecular weight of 537.66 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate is sourced from PubChem (CID 68766284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).