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

C23H25ClFNO3 — CID 45261640

IUPAC1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccccc1/C(=C/OCCN1CCC=C(C(=O)O)C1)c1ccccc1F.Cl
InChIInChI=1S/C23H24FNO3.ClH/c1-17-7-2-3-9-19(17)21(20-10-4-5-11-22(20)24)16-28-14-13-25-12-6-8-18(15-25)23(26)27;/h2-5,7-11,16H,6,12-15H2,1H3,(H,26,27);1H/b21-16-;
InChIKeyZYXOULYNBFJOHP-PLMZOXRSSA-N
MW417.91 g/mol
LogP4.68
Rot. Bonds7

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

1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45261640) has the molecular formula C23H25ClFNO3 and a molecular weight of 417.91 g/mol. Its IUPAC name is 1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID45261640
Molecular FormulaC23H25ClFNO3
Molecular Weight417.91 g/mol
Exact Mass417.15
IUPAC Name1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccccc1/C(=C/OCCN1CCC=C(C(=O)O)C1)c1ccccc1F.Cl
InChIInChI=1S/C23H24FNO3.ClH/c1-17-7-2-3-9-19(17)21(20-10-4-5-11-22(20)24)16-28-14-13-25-12-6-8-18(15-25)23(26)27;/h2-5,7-11,16H,6,12-15H2,1H3,(H,26,27);1H/b21-16-;
InChIKeyZYXOULYNBFJOHP-PLMZOXRSSA-N
XLogP4.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.68
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-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45261640) is 1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cc1ccccc1/C(=C/OCCN1CCC=C(C(=O)O)C1)c1ccccc1F.Cl.
What is the InChIKey of 1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is ZYXOULYNBFJOHP-PLMZOXRSSA-N. The full InChI is InChI=1S/C23H24FNO3.ClH/c1-17-7-2-3-9-19(17)21(20-10-4-5-11-22(20)24)16-28-14-13-25-12-6-8-18(15-25)23(26)27;/h2-5,7-11,16H,6,12-15H2,1H3,(H,26,27);1H/b21-16-;.
What are the key properties of 1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 417.91 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).