5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid

C19H20F3NO6 — CID 54231817

IUPAC5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
SMILESCOCCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H20F3NO6/c1-10-14(17(24)25)16(12-5-4-6-13(9-12)29-19(20,21)22)15(11(2)23-10)18(26)28-8-7-27-3/h4-6,9,14,16H,7-8H2,1-3H3,(H,24,25)
InChIKeyQJUYWYRLMSKYPY-UHFFFAOYSA-N
MW415.36 g/mol
LogP3.31
Rot. Bonds7

About 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid

5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54231817) has the molecular formula C19H20F3NO6 and a molecular weight of 415.36 g/mol. Its IUPAC name is 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
PubChem CID54231817
Molecular FormulaC19H20F3NO6
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC Name5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
SMILESCOCCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H20F3NO6/c1-10-14(17(24)25)16(12-5-4-6-13(9-12)29-19(20,21)22)15(11(2)23-10)18(26)28-8-7-27-3/h4-6,9,14,16H,7-8H2,1-3H3,(H,24,25)
InChIKeyQJUYWYRLMSKYPY-UHFFFAOYSA-N
XLogP3.31
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.31
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 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid (CID 54231817) is 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid is COCCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is QJUYWYRLMSKYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO6/c1-10-14(17(24)25)16(12-5-4-6-13(9-12)29-19(20,21)22)15(11(2)23-10)18(26)28-8-7-27-3/h4-6,9,14,16H,7-8H2,1-3H3,(H,24,25).
What are the key properties of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid?
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 415.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54231817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).