dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate

C18H21Cl2NO5 — CID 14532673

IUPACdimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1(Cl)C(C)=NC(C)(OC)C(Cl)(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C18H21Cl2NO5/c1-11-17(19,14(22)24-3)13(12-9-7-6-8-10-12)18(20,15(23)25-4)16(2,21-11)26-5/h6-10,13H,1-5H3
InChIKeyVUPNLCAQXLMUFP-UHFFFAOYSA-N
MW402.27 g/mol
LogP2.91
Rot. Bonds4

About dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate

dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 14532673) has the molecular formula C18H21Cl2NO5 and a molecular weight of 402.27 g/mol. Its IUPAC name is dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
PubChem CID14532673
Molecular FormulaC18H21Cl2NO5
Molecular Weight402.27 g/mol
Exact Mass401.08
IUPAC Namedimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1(Cl)C(C)=NC(C)(OC)C(Cl)(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C18H21Cl2NO5/c1-11-17(19,14(22)24-3)13(12-9-7-6-8-10-12)18(20,15(23)25-4)16(2,21-11)26-5/h6-10,13H,1-5H3
InChIKeyVUPNLCAQXLMUFP-UHFFFAOYSA-N
XLogP2.91
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate (CID 14532673) is dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1(Cl)C(C)=NC(C)(OC)C(Cl)(C(=O)OC)C1c1ccccc1.
What is the InChIKey of dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is VUPNLCAQXLMUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO5/c1-11-17(19,14(22)24-3)13(12-9-7-6-8-10-12)18(20,15(23)25-4)16(2,21-11)26-5/h6-10,13H,1-5H3.
What are the key properties of dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 402.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,5-dichloro-2-methoxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 14532673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).