5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole

C17H22ClNO4 — CID 89229508

IUPAC5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole
SMILESCOc1ccc(C2=NC(COC3CCCCO3)C(CCl)O2)cc1
InChIInChI=1S/C17H22ClNO4/c1-20-13-7-5-12(6-8-13)17-19-14(15(10-18)23-17)11-22-16-4-2-3-9-21-16/h5-8,14-16H,2-4,9-11H2,1H3
InChIKeyDSMSWHWXWNACOD-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.99
Rot. Bonds6

About 5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole

5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 89229508) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole
PubChem CID89229508
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole
SMILESCOc1ccc(C2=NC(COC3CCCCO3)C(CCl)O2)cc1
InChIInChI=1S/C17H22ClNO4/c1-20-13-7-5-12(6-8-13)17-19-14(15(10-18)23-17)11-22-16-4-2-3-9-21-16/h5-8,14-16H,2-4,9-11H2,1H3
InChIKeyDSMSWHWXWNACOD-UHFFFAOYSA-N
XLogP2.99
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole 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-[2-(4-methoxyphenyl)prop-2-enoxy]oxane
CID 11265153
2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818
2-[4-(4-methoxyphenyl)buta-2,3-dienoxy]oxane
CID 44519885
2-[2-[(2R,3S)-3-(chloromethyl)oxiran-2-yl]ethoxy]oxane
CID 11964355
2-(4-methoxyphenoxy)oxolane
CID 135060561
5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole
CID 59138041
2-[(3,5-dimethoxyphenyl)methoxy]oxane
CID 173090369
1-(4-methoxyphenyl)-N-[2-(oxan-2-yloxy)ethoxy]ethanimine
CID 140553290
[2-(4-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate
CID 59296172
6-methoxy-2-[4-(oxan-2-yloxy)phenyl]quinoline
CID 70813287
2-[2-(4-methoxyphenyl)ethenoxy]oxane
CID 70261442
2-(4-methoxyphenyl)-N-[(2R)-oxan-2-yl]oxyacetamide
CID 94817277

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole (CID 89229508) is 5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole is COc1ccc(C2=NC(COC3CCCCO3)C(CCl)O2)cc1.
What is the InChIKey of 5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is DSMSWHWXWNACOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-20-13-7-5-12(6-8-13)17-19-14(15(10-18)23-17)11-22-16-4-2-3-9-21-16/h5-8,14-16H,2-4,9-11H2,1H3.
What are the key properties of 5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole?
5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 339.82 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(4-methoxyphenyl)-4-(oxan-2-yloxymethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 89229508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).