4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid

C20H25ClFNO6 — CID 57104495

IUPAC4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid
SMILESCCOC(=O)C1C(C)=NC(C)(OCCOC)C(C(=O)O)C1c1c(F)cccc1Cl
InChIInChI=1S/C20H25ClFNO6/c1-5-28-19(26)14-11(2)23-20(3,29-10-9-27-4)17(18(24)25)16(14)15-12(21)7-6-8-13(15)22/h6-8,14,16-17H,5,9-10H2,1-4H3,(H,24,25)
InChIKeyYGRYIBPTVUCWHV-UHFFFAOYSA-N
MW429.87 g/mol
LogP3.30
Rot. Bonds8

About 4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid

4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid (PubChem CID 57104495) has the molecular formula C20H25ClFNO6 and a molecular weight of 429.87 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid
PubChem CID57104495
Molecular FormulaC20H25ClFNO6
Molecular Weight429.87 g/mol
Exact Mass429.14
IUPAC Name4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid
SMILESCCOC(=O)C1C(C)=NC(C)(OCCOC)C(C(=O)O)C1c1c(F)cccc1Cl
InChIInChI=1S/C20H25ClFNO6/c1-5-28-19(26)14-11(2)23-20(3,29-10-9-27-4)17(18(24)25)16(14)15-12(21)7-6-8-13(15)22/h6-8,14,16-17H,5,9-10H2,1-4H3,(H,24,25)
InChIKeyYGRYIBPTVUCWHV-UHFFFAOYSA-N
XLogP3.30
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid (CID 57104495) is 4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid is CCOC(=O)C1C(C)=NC(C)(OCCOC)C(C(=O)O)C1c1c(F)cccc1Cl.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid?
The InChIKey is YGRYIBPTVUCWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFNO6/c1-5-28-19(26)14-11(2)23-20(3,29-10-9-27-4)17(18(24)25)16(14)15-12(21)7-6-8-13(15)22/h6-8,14,16-17H,5,9-10H2,1-4H3,(H,24,25).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid?
4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid has a molecular weight of 429.87 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-5-ethoxycarbonyl-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3-carboxylic acid is sourced from PubChem (CID 57104495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).