diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C33H37F5N2O6 — CID 19828602

IUPACdiethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCN(CCOCCOCC1=C(C(=O)OCC)C(c2c(F)c(F)c(F)c(F)c2F)C(C(=O)OCC)=C(C)N1)Cc1ccccc1
InChIInChI=1S/C33H37F5N2O6/c1-5-13-40(18-21-11-9-8-10-12-21)14-15-43-16-17-44-19-22-24(33(42)46-7-3)25(23(20(4)39-22)32(41)45-6-2)26-27(34)29(36)31(38)30(37)28(26)35/h5,8-12,25,39H,1,6-7,13-19H2,2-4H3
InChIKeyBLOHQHONPZKMOD-UHFFFAOYSA-N
MW652.66 g/mol
LogP5.44
Rot. Bonds17

About diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19828602) has the molecular formula C33H37F5N2O6 and a molecular weight of 652.66 g/mol. Its IUPAC name is diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19828602
Molecular FormulaC33H37F5N2O6
Molecular Weight652.66 g/mol
Exact Mass652.26
IUPAC Namediethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCN(CCOCCOCC1=C(C(=O)OCC)C(c2c(F)c(F)c(F)c(F)c2F)C(C(=O)OCC)=C(C)N1)Cc1ccccc1
InChIInChI=1S/C33H37F5N2O6/c1-5-13-40(18-21-11-9-8-10-12-21)14-15-43-16-17-44-19-22-24(33(42)46-7-3)25(23(20(4)39-22)32(41)45-6-2)26-27(34)29(36)31(38)30(37)28(26)35/h5,8-12,25,39H,1,6-7,13-19H2,2-4H3
InChIKeyBLOHQHONPZKMOD-UHFFFAOYSA-N
XLogP5.44
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 19828602) is diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is C=CCN(CCOCCOCC1=C(C(=O)OCC)C(c2c(F)c(F)c(F)c(F)c2F)C(C(=O)OCC)=C(C)N1)Cc1ccccc1.
What is the InChIKey of diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BLOHQHONPZKMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5N2O6/c1-5-13-40(18-21-11-9-8-10-12-21)14-15-43-16-17-44-19-22-24(33(42)46-7-3)25(23(20(4)39-22)32(41)45-6-2)26-27(34)29(36)31(38)30(37)28(26)35/h5,8-12,25,39H,1,6-7,13-19H2,2-4H3.
What are the key properties of diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 652.66 g/mol, XLogP of 5.44, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[2-[benzyl(prop-2-enyl)amino]ethoxy]ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19828602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).