ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate

C27H32N2O4 — CID 142687317

IUPACethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCN2CC=C(c3ccc(C#N)cc3)CC2)cc1)OCC
InChIInChI=1S/C27H32N2O4/c1-3-31-26(27(30)32-4-2)19-21-7-11-25(12-8-21)33-18-17-29-15-13-24(14-16-29)23-9-5-22(20-28)6-10-23/h5-13,26H,3-4,14-19H2,1-2H3
InChIKeyNNJAYTAPFYLNDT-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.24
Rot. Bonds11

About ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate

ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 142687317) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
PubChem CID142687317
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Nameethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCN2CC=C(c3ccc(C#N)cc3)CC2)cc1)OCC
InChIInChI=1S/C27H32N2O4/c1-3-31-26(27(30)32-4-2)19-21-7-11-25(12-8-21)33-18-17-29-15-13-24(14-16-29)23-9-5-22(20-28)6-10-23/h5-13,26H,3-4,14-19H2,1-2H3
InChIKeyNNJAYTAPFYLNDT-UHFFFAOYSA-N
XLogP4.24
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate (CID 142687317) is ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)C(Cc1ccc(OCCN2CC=C(c3ccc(C#N)cc3)CC2)cc1)OCC.
What is the InChIKey of ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is NNJAYTAPFYLNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-3-31-26(27(30)32-4-2)19-21-7-11-25(12-8-21)33-18-17-29-15-13-24(14-16-29)23-9-5-22(20-28)6-10-23/h5-13,26H,3-4,14-19H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?
ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 448.56 g/mol, XLogP of 4.24, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 142687317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).