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

C26H31Cl2NO4 — CID 142687279

IUPACethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCN2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)OCC
InChIInChI=1S/C26H31Cl2NO4/c1-3-31-25(26(30)32-4-2)17-19-5-8-22(9-6-19)33-16-15-29-13-11-20(12-14-29)21-7-10-23(27)24(28)18-21/h5-11,18,25H,3-4,12-17H2,1-2H3
InChIKeyDDUGUENAGXBEHP-UHFFFAOYSA-N
MW492.44 g/mol
LogP5.67
Rot. Bonds11

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

ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 142687279) has the molecular formula C26H31Cl2NO4 and a molecular weight of 492.44 g/mol. Its IUPAC name is ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
PubChem CID142687279
Molecular FormulaC26H31Cl2NO4
Molecular Weight492.44 g/mol
Exact Mass491.16
IUPAC Nameethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCN2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)OCC
InChIInChI=1S/C26H31Cl2NO4/c1-3-31-25(26(30)32-4-2)17-19-5-8-22(9-6-19)33-16-15-29-13-11-20(12-14-29)21-7-10-23(27)24(28)18-21/h5-11,18,25H,3-4,12-17H2,1-2H3
InChIKeyDDUGUENAGXBEHP-UHFFFAOYSA-N
XLogP5.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate with MolForge

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Related Compounds

ethyl 2-ethoxy-3-[4-[2-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate
CID 142687394
ethyl 2-ethoxy-3-[4-[2-[4-(4-phenoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate
CID 142687402
ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
CID 142687317
(2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 25104183
ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate
CID 142687350
ethyl 2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoate
CID 142687295
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 22168762
ethyl 2-ethoxy-3-[4-[2-(3-oxo-2,4-dihydroquinolin-1-yl)ethoxy]phenyl]propanoate
CID 10223338
ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate
CID 68557378
ethyl (2R)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10115939
ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10183497

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate (CID 142687279) is ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)C(Cc1ccc(OCCN2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)OCC.
What is the InChIKey of ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is DDUGUENAGXBEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2NO4/c1-3-31-25(26(30)32-4-2)17-19-5-8-22(9-6-19)33-16-15-29-13-11-20(12-14-29)21-7-10-23(27)24(28)18-21/h5-11,18,25H,3-4,12-17H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate?
ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 492.44 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 142687279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).