4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane

C16H23ClO2 — CID 66048148

IUPAC4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane
SMILESCOc1cccc(CC(CCl)CC2CCOCC2)c1
InChIInChI=1S/C16H23ClO2/c1-18-16-4-2-3-14(11-16)10-15(12-17)9-13-5-7-19-8-6-13/h2-4,11,13,15H,5-10,12H2,1H3
InChIKeyTXAHHKZXXMMGLK-UHFFFAOYSA-N
MW282.81 g/mol
LogP3.91
Rot. Bonds6

About 4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane

4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane (PubChem CID 66048148) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane.

Molecular Properties

Compound Name4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane
PubChem CID66048148
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane
SMILESCOc1cccc(CC(CCl)CC2CCOCC2)c1
InChIInChI=1S/C16H23ClO2/c1-18-16-4-2-3-14(11-16)10-15(12-17)9-13-5-7-19-8-6-13/h2-4,11,13,15H,5-10,12H2,1H3
InChIKeyTXAHHKZXXMMGLK-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
CID 103042043
[2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane
CID 114458981
1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene
CID 66047710
1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene
CID 66048810
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
1-cyclobutyl-2-(3-methoxyphenyl)ethanol
CID 63017891
2-amino-N-[1-(3-methoxyphenyl)propan-2-yl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120793315
(1S)-1-(3-methoxyphenyl)-N-(oxan-4-ylmethyl)ethanamine
CID 81376149
3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033971

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane?
The IUPAC name of 4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane (CID 66048148) is 4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane.
What is the SMILES notation for 4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane?
The canonical SMILES for 4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane is COc1cccc(CC(CCl)CC2CCOCC2)c1.
What is the InChIKey of 4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane?
The InChIKey is TXAHHKZXXMMGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-18-16-4-2-3-14(11-16)10-15(12-17)9-13-5-7-19-8-6-13/h2-4,11,13,15H,5-10,12H2,1H3.
What are the key properties of 4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane?
4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane has a molecular weight of 282.81 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane is sourced from PubChem (CID 66048148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).