ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

C21H21Cl2NO2 — CID 118691446

IUPACethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H21Cl2NO2/c1-2-26-21(25)18-14-24(13-15-6-4-3-5-7-15)11-10-17(18)16-8-9-19(22)20(23)12-16/h3-9,12H,2,10-11,13-14H2,1H3
InChIKeyDUGQONCSQDRPTB-UHFFFAOYSA-N
MW390.31 g/mol
LogP5.22
Rot. Bonds5

About ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 118691446) has the molecular formula C21H21Cl2NO2 and a molecular weight of 390.31 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID118691446
Molecular FormulaC21H21Cl2NO2
Molecular Weight390.31 g/mol
Exact Mass389.09
IUPAC Nameethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H21Cl2NO2/c1-2-26-21(25)18-14-24(13-15-6-4-3-5-7-15)11-10-17(18)16-8-9-19(22)20(23)12-16/h3-9,12H,2,10-11,13-14H2,1H3
InChIKeyDUGQONCSQDRPTB-UHFFFAOYSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 118691446) is ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is DUGQONCSQDRPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO2/c1-2-26-21(25)18-14-24(13-15-6-4-3-5-7-15)11-10-17(18)16-8-9-19(22)20(23)12-16/h3-9,12H,2,10-11,13-14H2,1H3.
What are the key properties of ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 390.31 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 118691446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).