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Dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H25Cl2NO4 — CID 141441215

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACdipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H25Cl2NO4/c1-5-10-27-20(25)16-12(3)24-13(4)17(21(26)28-11-6-2)18(16)14-8-7-9-15(22)19(14)23/h7-9,18,24H,5-6,10-11H2,1-4H3
InChIKeyDTYPJKVLMLQZGM-UHFFFAOYSA-N
MW426.34 g/mol
LogP5.13
Rot. Bonds7

About Dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 141441215) has the molecular formula C21H25Cl2NO4 and a molecular weight of 426.34 g/mol. Its IUPAC name is dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound NameDipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID141441215
Molecular FormulaC21H25Cl2NO4
Molecular Weight426.34 g/mol
Exact Mass425.12
IUPAC Namedipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H25Cl2NO4/c1-5-10-27-20(25)16-12(3)24-13(4)17(21(26)28-11-6-2)18(16)14-8-7-9-15(22)19(14)23/h7-9,18,24H,5-6,10-11H2,1-4H3
InChIKeyDTYPJKVLMLQZGM-UHFFFAOYSA-N
XLogP5.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of Dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 141441215) is dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for Dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for Dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of Dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DTYPJKVLMLQZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO4/c1-5-10-27-20(25)16-12(3)24-13(4)17(21(26)28-11-6-2)18(16)14-8-7-9-15(22)19(14)23/h7-9,18,24H,5-6,10-11H2,1-4H3.
What are the key properties of Dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
Dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 426.34 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 141441215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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