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

C37H47NO3 — CID 127033896

IUPAC[4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C37H47NO3/c1-3-4-5-6-7-8-12-17-36(39)41-35-24-20-33(21-25-35)37(30(2)31-15-10-9-11-16-31)32-18-22-34(23-19-32)40-29-28-38-26-13-14-27-38/h9-11,15-16,18-25H,3-8,12-14,17,26-29H2,1-2H3/b37-30-
InChIKeyAPRXGOORLSVCDR-ONQIKCEGSA-N
MW553.79 g/mol
LogP9.19
Rot. Bonds16

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

[4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate (PubChem CID 127033896) has the molecular formula C37H47NO3 and a molecular weight of 553.79 g/mol. Its IUPAC name is [4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate.

Molecular Properties

Compound Name[4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate
PubChem CID127033896
Molecular FormulaC37H47NO3
Molecular Weight553.79 g/mol
Exact Mass553.36
IUPAC Name[4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C37H47NO3/c1-3-4-5-6-7-8-12-17-36(39)41-35-24-20-33(21-25-35)37(30(2)31-15-10-9-11-16-31)32-18-22-34(23-19-32)40-29-28-38-26-13-14-27-38/h9-11,15-16,18-25H,3-8,12-14,17,26-29H2,1-2H3/b37-30-
InChIKeyAPRXGOORLSVCDR-ONQIKCEGSA-N
XLogP9.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 59.19
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-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate?
The IUPAC name of [4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate (CID 127033896) is [4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate.
What is the SMILES notation for [4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate?
The canonical SMILES for [4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of [4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate?
The InChIKey is APRXGOORLSVCDR-ONQIKCEGSA-N. The full InChI is InChI=1S/C37H47NO3/c1-3-4-5-6-7-8-12-17-36(39)41-35-24-20-33(21-25-35)37(30(2)31-15-10-9-11-16-31)32-18-22-34(23-19-32)40-29-28-38-26-13-14-27-38/h9-11,15-16,18-25H,3-8,12-14,17,26-29H2,1-2H3/b37-30-.
What are the key properties of [4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate?
[4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate has a molecular weight of 553.79 g/mol, XLogP of 9.19, 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-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate is sourced from PubChem (CID 127033896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).