diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C23H23Cl2NO5 — CID 4614721

IUPACdiethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESC=C1NC(C)=C(C(=O)OCC)C(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1C(=O)OCC
InChIInChI=1S/C23H23Cl2NO5/c1-5-29-22(27)19-12(3)26-13(4)20(23(28)30-6-2)21(19)18-10-9-17(31-18)14-7-8-15(24)16(25)11-14/h7-11,19,21,26H,3,5-6H2,1-2,4H3
InChIKeyGMGIWAGMZFBLKA-UHFFFAOYSA-N
MW464.35 g/mol
LogP5.47
Rot. Bonds6

About diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 4614721) has the molecular formula C23H23Cl2NO5 and a molecular weight of 464.35 g/mol. Its IUPAC name is diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID4614721
Molecular FormulaC23H23Cl2NO5
Molecular Weight464.35 g/mol
Exact Mass463.10
IUPAC Namediethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESC=C1NC(C)=C(C(=O)OCC)C(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1C(=O)OCC
InChIInChI=1S/C23H23Cl2NO5/c1-5-29-22(27)19-12(3)26-13(4)20(23(28)30-6-2)21(19)18-10-9-17(31-18)14-7-8-15(24)16(25)11-14/h7-11,19,21,26H,3,5-6H2,1-2,4H3
InChIKeyGMGIWAGMZFBLKA-UHFFFAOYSA-N
XLogP5.47
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 4614721) is diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is C=C1NC(C)=C(C(=O)OCC)C(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1C(=O)OCC.
What is the InChIKey of diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is GMGIWAGMZFBLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO5/c1-5-29-22(27)19-12(3)26-13(4)20(23(28)30-6-2)21(19)18-10-9-17(31-18)14-7-8-15(24)16(25)11-14/h7-11,19,21,26H,3,5-6H2,1-2,4H3.
What are the key properties of diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 464.35 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 4614721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).