1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

C24H26ClF2NO3 — CID 45264886

IUPAC1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1cc(F)ccc1C(=COCCN1CCC=C(C(=O)O)C1)c1ccc(F)cc1C.Cl
InChIInChI=1S/C24H25F2NO3.ClH/c1-16-12-19(25)5-7-21(16)23(22-8-6-20(26)13-17(22)2)15-30-11-10-27-9-3-4-18(14-27)24(28)29;/h4-8,12-13,15H,3,9-11,14H2,1-2H3,(H,28,29);1H
InChIKeyOHMQUFRSMGZOAY-UHFFFAOYSA-N
MW449.93 g/mol
LogP5.13
Rot. Bonds7

About 1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45264886) has the molecular formula C24H26ClF2NO3 and a molecular weight of 449.93 g/mol. Its IUPAC name is 1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID45264886
Molecular FormulaC24H26ClF2NO3
Molecular Weight449.93 g/mol
Exact Mass449.16
IUPAC Name1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1cc(F)ccc1C(=COCCN1CCC=C(C(=O)O)C1)c1ccc(F)cc1C.Cl
InChIInChI=1S/C24H25F2NO3.ClH/c1-16-12-19(25)5-7-21(16)23(22-8-6-20(26)13-17(22)2)15-30-11-10-27-9-3-4-18(14-27)24(28)29;/h4-8,12-13,15H,3,9-11,14H2,1-2H3,(H,28,29);1H
InChIKeyOHMQUFRSMGZOAY-UHFFFAOYSA-N
XLogP5.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45264886) is 1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cc1cc(F)ccc1C(=COCCN1CCC=C(C(=O)O)C1)c1ccc(F)cc1C.Cl.
What is the InChIKey of 1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is OHMQUFRSMGZOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO3.ClH/c1-16-12-19(25)5-7-21(16)23(22-8-6-20(26)13-17(22)2)15-30-11-10-27-9-3-4-18(14-27)24(28)29;/h4-8,12-13,15H,3,9-11,14H2,1-2H3,(H,28,29);1H.
What are the key properties of 1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 449.93 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).