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

C26H32ClNO3 — CID 45264896

IUPAC1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCCc1ccccc1C(=COCCN1CCC=C(C(=O)O)C1)c1ccccc1CC.Cl
InChIInChI=1S/C26H31NO3.ClH/c1-3-20-10-5-7-13-23(20)25(24-14-8-6-11-21(24)4-2)19-30-17-16-27-15-9-12-22(18-27)26(28)29;/h5-8,10-14,19H,3-4,9,15-18H2,1-2H3,(H,28,29);1H
InChIKeySDNWBWBFQYVBSC-UHFFFAOYSA-N
MW442.00 g/mol
LogP5.36
Rot. Bonds9

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

1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45264896) has the molecular formula C26H32ClNO3 and a molecular weight of 442.00 g/mol. Its IUPAC name is 1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID45264896
Molecular FormulaC26H32ClNO3
Molecular Weight442.00 g/mol
Exact Mass441.21
IUPAC Name1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCCc1ccccc1C(=COCCN1CCC=C(C(=O)O)C1)c1ccccc1CC.Cl
InChIInChI=1S/C26H31NO3.ClH/c1-3-20-10-5-7-13-23(20)25(24-14-8-6-11-21(24)4-2)19-30-17-16-27-15-9-12-22(18-27)26(28)29;/h5-8,10-14,19H,3-4,9,15-18H2,1-2H3,(H,28,29);1H
InChIKeySDNWBWBFQYVBSC-UHFFFAOYSA-N
XLogP5.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 55.36
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-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45264896) is 1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is CCc1ccccc1C(=COCCN1CCC=C(C(=O)O)C1)c1ccccc1CC.Cl.
What is the InChIKey of 1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is SDNWBWBFQYVBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3.ClH/c1-3-20-10-5-7-13-23(20)25(24-14-8-6-11-21(24)4-2)19-30-17-16-27-15-9-12-22(18-27)26(28)29;/h5-8,10-14,19H,3-4,9,15-18H2,1-2H3,(H,28,29);1H.
What are the key properties of 1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 442.00 g/mol, XLogP of 5.36, 9 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-ethylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).