2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol

C21H25ClFNO3 — CID 58626751

IUPAC2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol
SMILESOCC(CCOC1CCCCO1)c1ccc(Cc2cccc(Cl)c2F)cn1
InChIInChI=1S/C21H25ClFNO3/c22-18-5-3-4-16(21(18)23)12-15-7-8-19(24-13-15)17(14-25)9-11-27-20-6-1-2-10-26-20/h3-5,7-8,13,17,20,25H,1-2,6,9-12,14H2
InChIKeyLRFONBGTIDNWBE-UHFFFAOYSA-N
MW393.89 g/mol
LogP4.47
Rot. Bonds8

About 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol

2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol (PubChem CID 58626751) has the molecular formula C21H25ClFNO3 and a molecular weight of 393.89 g/mol. Its IUPAC name is 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol.

Molecular Properties

Compound Name2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol
PubChem CID58626751
Molecular FormulaC21H25ClFNO3
Molecular Weight393.89 g/mol
Exact Mass393.15
IUPAC Name2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol
SMILESOCC(CCOC1CCCCO1)c1ccc(Cc2cccc(Cl)c2F)cn1
InChIInChI=1S/C21H25ClFNO3/c22-18-5-3-4-16(21(18)23)12-15-7-8-19(24-13-15)17(14-25)9-11-27-20-6-1-2-10-26-20/h3-5,7-8,13,17,20,25H,1-2,6,9-12,14H2
InChIKeyLRFONBGTIDNWBE-UHFFFAOYSA-N
XLogP4.47
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol with MolForge

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Related Compounds

2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butanal;2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol
CID 161232769
2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol
CID 143203376
2-chloro-4-[2-(oxan-2-yloxy)ethyl]phenol
CID 69449644
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoropyridine
CID 58626672
[4-[2-[(2S)-oxan-2-yl]oxyethyl]phenyl]methanol
CID 129389896
2-(3-phenylhept-6-ynoxy)oxane
CID 10683626
2-(3-phenylhex-5-ynoxy)oxane
CID 10658882
2-[3-(3,4-dichlorophenyl)butoxy]oxane
CID 57302396
3-chloro-2-(oxan-2-yloxymethyl)pyridine
CID 168944061
[3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]methanol
CID 59552355
2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanenitrile;2-(5-bromo-2-pyridinyl)-4-(oxan-2-yloxy)butanoic acid
CID 159439430
N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide
CID 22137536

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol?
The IUPAC name of 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol (CID 58626751) is 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol.
What is the SMILES notation for 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol?
The canonical SMILES for 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol is OCC(CCOC1CCCCO1)c1ccc(Cc2cccc(Cl)c2F)cn1.
What is the InChIKey of 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol?
The InChIKey is LRFONBGTIDNWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO3/c22-18-5-3-4-16(21(18)23)12-15-7-8-19(24-13-15)17(14-25)9-11-27-20-6-1-2-10-26-20/h3-5,7-8,13,17,20,25H,1-2,6,9-12,14H2.
What are the key properties of 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol?
2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol has a molecular weight of 393.89 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol is sourced from PubChem (CID 58626751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).