5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate

C23H31ClFNO6 — CID 57275537

IUPAC5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)(OCCOC)C(C(=O)OC(C)C)C1c1c(F)cccc1Cl
InChIInChI=1S/C23H31ClFNO6/c1-7-30-21(27)17-14(4)26-23(5,31-12-11-29-6)20(22(28)32-13(2)3)19(17)18-15(24)9-8-10-16(18)25/h8-10,13,17,19-20H,7,11-12H2,1-6H3
InChIKeyUUWDERZDAWJFDG-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.16
Rot. Bonds9

About 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate

5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate (PubChem CID 57275537) has the molecular formula C23H31ClFNO6 and a molecular weight of 471.95 g/mol. Its IUPAC name is 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate
PubChem CID57275537
Molecular FormulaC23H31ClFNO6
Molecular Weight471.95 g/mol
Exact Mass471.18
IUPAC Name5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)(OCCOC)C(C(=O)OC(C)C)C1c1c(F)cccc1Cl
InChIInChI=1S/C23H31ClFNO6/c1-7-30-21(27)17-14(4)26-23(5,31-12-11-29-6)20(22(28)32-13(2)3)19(17)18-15(24)9-8-10-16(18)25/h8-10,13,17,19-20H,7,11-12H2,1-6H3
InChIKeyUUWDERZDAWJFDG-UHFFFAOYSA-N
XLogP4.16
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate (CID 57275537) is 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C)(OCCOC)C(C(=O)OC(C)C)C1c1c(F)cccc1Cl.
What is the InChIKey of 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate?
The InChIKey is UUWDERZDAWJFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFNO6/c1-7-30-21(27)17-14(4)26-23(5,31-12-11-29-6)20(22(28)32-13(2)3)19(17)18-15(24)9-8-10-16(18)25/h8-10,13,17,19-20H,7,11-12H2,1-6H3.
What are the key properties of 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate has a molecular weight of 471.95 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 57275537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).