ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate

C36H38N2O4 — CID 72528156

IUPACethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)C=Cc2ccncc2)c1
InChIInChI=1S/C36H38N2O4/c1-2-41-36(40)28-42-33-17-9-11-30(27-33)12-10-25-38(35(39)19-18-29-20-23-37-24-21-29)26-22-34(31-13-5-3-6-14-31)32-15-7-4-8-16-32/h3-9,11,13-21,23-24,27,34H,2,10,12,22,25-26,28H2,1H3
InChIKeyJLUSZFAXNACNHE-UHFFFAOYSA-N
MW562.71 g/mol
LogP6.72
Rot. Bonds15

About ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate

ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate (PubChem CID 72528156) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate
PubChem CID72528156
Molecular FormulaC36H38N2O4
Molecular Weight562.71 g/mol
Exact Mass562.28
IUPAC Nameethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)C=Cc2ccncc2)c1
InChIInChI=1S/C36H38N2O4/c1-2-41-36(40)28-42-33-17-9-11-30(27-33)12-10-25-38(35(39)19-18-29-20-23-37-24-21-29)26-22-34(31-13-5-3-6-14-31)32-15-7-4-8-16-32/h3-9,11,13-21,23-24,27,34H,2,10,12,22,25-26,28H2,1H3
InChIKeyJLUSZFAXNACNHE-UHFFFAOYSA-N
XLogP6.72
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate (CID 72528156) is ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate is CCOC(=O)COc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)C=Cc2ccncc2)c1.
What is the InChIKey of ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate?
The InChIKey is JLUSZFAXNACNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-2-41-36(40)28-42-33-17-9-11-30(27-33)12-10-25-38(35(39)19-18-29-20-23-37-24-21-29)26-22-34(31-13-5-3-6-14-31)32-15-7-4-8-16-32/h3-9,11,13-21,23-24,27,34H,2,10,12,22,25-26,28H2,1H3.
What are the key properties of ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate?
ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate has a molecular weight of 562.71 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate is sourced from PubChem (CID 72528156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).