2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol

C18H20ClNO2 — CID 70416045

IUPAC2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol
SMILESCC(=Cc1ccc(-c2cccnc2)cc1CCl)COCCO
InChIInChI=1S/C18H20ClNO2/c1-14(13-22-8-7-21)9-15-4-5-16(10-18(15)11-19)17-3-2-6-20-12-17/h2-6,9-10,12,21H,7-8,11,13H2,1H3
InChIKeyITBLHPVZLDKLGQ-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.90
Rot. Bonds7

About 2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol

2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol (PubChem CID 70416045) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol.

Molecular Properties

Compound Name2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol
PubChem CID70416045
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol
SMILESCC(=Cc1ccc(-c2cccnc2)cc1CCl)COCCO
InChIInChI=1S/C18H20ClNO2/c1-14(13-22-8-7-21)9-15-4-5-16(10-18(15)11-19)17-3-2-6-20-12-17/h2-6,9-10,12,21H,7-8,11,13H2,1H3
InChIKeyITBLHPVZLDKLGQ-UHFFFAOYSA-N
XLogP3.90
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-(chloromethyl)-5-pyridin-3-ylphenyl]pyridine
CID 46316469
3-[3-(chloromethyl)-4-pyridin-4-ylphenyl]pyridine
CID 46316472
(2-methyl-5-pyridin-3-ylphenyl)methanol
CID 153475584
3-[3-(chloromethyl)-4-(trifluoromethyl)phenyl]pyridine
CID 46316213
3-[2-(chloromethyl)phenyl]pyridine;hydrochloride
CID 89497165
3-(3-buta-1,3-dien-2-ylphenyl)pyridine;ethane
CID 143898131
2-(2-chloro-5-pyridin-3-ylphenyl)acetic acid
CID 166638918
butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one
CID 171081807
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;propane
CID 144612655
3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one
CID 139356628
4-(chloromethyl)-5-fluoro-2-pyridin-3-ylpyridine
CID 118822538
2-(2-fluoro-5-pyridin-3-ylphenyl)acetic acid
CID 46315790

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol?
The IUPAC name of 2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol (CID 70416045) is 2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol.
What is the SMILES notation for 2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol?
The canonical SMILES for 2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol is CC(=Cc1ccc(-c2cccnc2)cc1CCl)COCCO.
What is the InChIKey of 2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol?
The InChIKey is ITBLHPVZLDKLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-14(13-22-8-7-21)9-15-4-5-16(10-18(15)11-19)17-3-2-6-20-12-17/h2-6,9-10,12,21H,7-8,11,13H2,1H3.
What are the key properties of 2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol?
2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol has a molecular weight of 317.82 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(chloromethyl)-4-pyridin-3-ylphenyl]-2-methylprop-2-enoxy]ethanol is sourced from PubChem (CID 70416045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).