ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate

C23H29NO3 — CID 23150305

IUPACethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C23H29NO3/c1-2-26-23(25)21-9-7-19(8-10-21)20-11-13-22(14-12-20)27-18-6-17-24-15-4-3-5-16-24/h7-14H,2-6,15-18H2,1H3
InChIKeyMJOSWDSZKHMYMF-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.79
Rot. Bonds8

About ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate

ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate (PubChem CID 23150305) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate
PubChem CID23150305
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Nameethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C23H29NO3/c1-2-26-23(25)21-9-7-19(8-10-21)20-11-13-22(14-12-20)27-18-6-17-24-15-4-3-5-16-24/h7-14H,2-6,15-18H2,1H3
InChIKeyMJOSWDSZKHMYMF-UHFFFAOYSA-N
XLogP4.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate?
The IUPAC name of ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate (CID 23150305) is ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate?
The InChIKey is MJOSWDSZKHMYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-2-26-23(25)21-9-7-19(8-10-21)20-11-13-22(14-12-20)27-18-6-17-24-15-4-3-5-16-24/h7-14H,2-6,15-18H2,1H3.
What are the key properties of ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate?
ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate has a molecular weight of 367.49 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate is sourced from PubChem (CID 23150305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).