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

C42H48Cl2F2N2O6 — CID 161232769

IUPAC2-[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
SMILESO=CC(CCOC1CCCCO1)c1ccc(Cc2cccc(Cl)c2F)cn1.OCC(CCOC1CCCCO1)c1ccc(Cc2cccc(Cl)c2F)cn1
InChIInChI=1S/C21H25ClFNO3.C21H23ClFNO3/c2*22-18-5-3-4-16(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;3-5,7-8,13-14,17,20H,1-2,6,9-12H2
InChIKeyUYYYXDNWZKLQQF-UHFFFAOYSA-N
MW785.76 g/mol
LogP9.15
Rot. Bonds16

About 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

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 (PubChem CID 161232769) has the molecular formula C42H48Cl2F2N2O6 and a molecular weight of 785.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID161232769
Molecular FormulaC42H48Cl2F2N2O6
Molecular Weight785.76 g/mol
Exact Mass784.29
IUPAC Name2-[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
SMILESO=CC(CCOC1CCCCO1)c1ccc(Cc2cccc(Cl)c2F)cn1.OCC(CCOC1CCCCO1)c1ccc(Cc2cccc(Cl)c2F)cn1
InChIInChI=1S/C21H25ClFNO3.C21H23ClFNO3/c2*22-18-5-3-4-16(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;3-5,7-8,13-14,17,20H,1-2,6,9-12H2
InChIKeyUYYYXDNWZKLQQF-UHFFFAOYSA-N
XLogP9.15
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.76
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol
CID 58626751
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
4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde
CID 86333516
2-(3-phenylhex-5-ynoxy)oxane
CID 10658882
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
2-[3-(3,4-dichlorophenyl)butoxy]oxane
CID 57302396
6-(oxan-2-yloxy)-2-phenylselanylhexanal
CID 15725666

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=CC(CCOC1CCCCO1)c1ccc(Cc2cccc(Cl)c2F)cn1.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)butanal;2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol?
The InChIKey is UYYYXDNWZKLQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO3.C21H23ClFNO3/c2*22-18-5-3-4-16(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;3-5,7-8,13-14,17,20H,1-2,6,9-12H2.
What are the key properties of 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?
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 has a molecular weight of 785.76 g/mol, XLogP of 9.15, 16 rotatable bonds, 1 hydrogen bond donors, and 8 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)butanal;2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol is sourced from PubChem (CID 161232769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).