[4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate

C38H49NO3 — CID 127031749

IUPAC[4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C38H49NO3/c1-3-4-5-6-7-8-13-18-37(40)42-36-25-21-34(22-26-36)38(31(2)32-16-11-9-12-17-32)33-19-23-35(24-20-33)41-30-29-39-27-14-10-15-28-39/h9,11-12,16-17,19-26H,3-8,10,13-15,18,27-30H2,1-2H3/b38-31-
InChIKeyLLVNOWIAZUYIKY-NXKIGICWSA-N
MW567.81 g/mol
LogP9.58
Rot. Bonds16

About [4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate

[4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate (PubChem CID 127031749) has the molecular formula C38H49NO3 and a molecular weight of 567.81 g/mol. Its IUPAC name is [4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate.

Molecular Properties

Compound Name[4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate
PubChem CID127031749
Molecular FormulaC38H49NO3
Molecular Weight567.81 g/mol
Exact Mass567.37
IUPAC Name[4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C38H49NO3/c1-3-4-5-6-7-8-13-18-37(40)42-36-25-21-34(22-26-36)38(31(2)32-16-11-9-12-17-32)33-19-23-35(24-20-33)41-30-29-39-27-14-10-15-28-39/h9,11-12,16-17,19-26H,3-8,10,13-15,18,27-30H2,1-2H3/b38-31-
InChIKeyLLVNOWIAZUYIKY-NXKIGICWSA-N
XLogP9.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.81
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate?
The IUPAC name of [4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate (CID 127031749) is [4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate.
What is the SMILES notation for [4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate?
The canonical SMILES for [4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of [4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate?
The InChIKey is LLVNOWIAZUYIKY-NXKIGICWSA-N. The full InChI is InChI=1S/C38H49NO3/c1-3-4-5-6-7-8-13-18-37(40)42-36-25-21-34(22-26-36)38(31(2)32-16-11-9-12-17-32)33-19-23-35(24-20-33)41-30-29-39-27-14-10-15-28-39/h9,11-12,16-17,19-26H,3-8,10,13-15,18,27-30H2,1-2H3/b38-31-.
What are the key properties of [4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate?
[4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate has a molecular weight of 567.81 g/mol, XLogP of 9.58, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate is sourced from PubChem (CID 127031749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).