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

C24H28ClNO3 — CID 45265023

IUPAC1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=COCCN1CCC=C(C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C24H27NO3.ClH/c1-18-8-3-5-11-21(18)23(22-12-6-4-9-19(22)2)17-28-15-14-25-13-7-10-20(16-25)24(26)27;/h3-6,8-12,17H,7,13-16H2,1-2H3,(H,26,27);1H
InChIKeyJDWDGRMUSAMMPP-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.85
Rot. Bonds7

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

1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45265023) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID45265023
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=COCCN1CCC=C(C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C24H27NO3.ClH/c1-18-8-3-5-11-21(18)23(22-12-6-4-9-19(22)2)17-28-15-14-25-13-7-10-20(16-25)24(26)27;/h3-6,8-12,17H,7,13-16H2,1-2H3,(H,26,27);1H
InChIKeyJDWDGRMUSAMMPP-UHFFFAOYSA-N
XLogP4.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.85
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(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45265023) is 1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cc1ccccc1C(=COCCN1CCC=C(C(=O)O)C1)c1ccccc1C.Cl.
What is the InChIKey of 1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is JDWDGRMUSAMMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3.ClH/c1-18-8-3-5-11-21(18)23(22-12-6-4-9-19(22)2)17-28-15-14-25-13-7-10-20(16-25)24(26)27;/h3-6,8-12,17H,7,13-16H2,1-2H3,(H,26,27);1H.
What are the key properties of 1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 4.85, 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(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).