diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C25H27NO5 — CID 4059721

IUPACdiethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H27NO5/c1-5-29-24(27)21-16(3)26-17(4)22(25(28)30-6-2)23(21)18-11-10-14-20(15-18)31-19-12-8-7-9-13-19/h7-15,23,26H,5-6H2,1-4H3
InChIKeyRUIMACCKBISKJH-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.84
Rot. Bonds7

About diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4059721) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4059721
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namediethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H27NO5/c1-5-29-24(27)21-16(3)26-17(4)22(25(28)30-6-2)23(21)18-11-10-14-20(15-18)31-19-12-8-7-9-13-19/h7-15,23,26H,5-6H2,1-4H3
InChIKeyRUIMACCKBISKJH-UHFFFAOYSA-N
XLogP4.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 4059721) is diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RUIMACCKBISKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-5-29-24(27)21-16(3)26-17(4)22(25(28)30-6-2)23(21)18-11-10-14-20(15-18)31-19-12-8-7-9-13-19/h7-15,23,26H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4059721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).