1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene

C18H29ClO2 — CID 63534849

IUPAC1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene
SMILESCCCCC(CC)COc1cc(OCCC)ccc1CCl
InChIInChI=1S/C18H29ClO2/c1-4-7-8-15(6-3)14-21-18-12-17(20-11-5-2)10-9-16(18)13-19/h9-10,12,15H,4-8,11,13-14H2,1-3H3
InChIKeyVSWKAFIZTPIPLE-UHFFFAOYSA-N
MW312.88 g/mol
LogP5.81
Rot. Bonds11

About 1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene

1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene (PubChem CID 63534849) has the molecular formula C18H29ClO2 and a molecular weight of 312.88 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene
PubChem CID63534849
Molecular FormulaC18H29ClO2
Molecular Weight312.88 g/mol
Exact Mass312.19
IUPAC Name1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene
SMILESCCCCC(CC)COc1cc(OCCC)ccc1CCl
InChIInChI=1S/C18H29ClO2/c1-4-7-8-15(6-3)14-21-18-12-17(20-11-5-2)10-9-16(18)13-19/h9-10,12,15H,4-8,11,13-14H2,1-3H3
InChIKeyVSWKAFIZTPIPLE-UHFFFAOYSA-N
XLogP5.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.88
LogP ≤ 55.81
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

[2-(2-ethylhexoxy)-4-propoxyphenyl]methanamine
CID 63498813
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305
[2-(2-ethylbutoxy)-4-propoxyphenyl]methanamine
CID 82925951
1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene
CID 106453976
1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene
CID 63534676
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene
CID 61057924
2-chloro-4-(chloromethyl)-1-(2-ethylhexoxy)benzene
CID 55224763
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247
(2,4-dipentoxyphenyl)methanol
CID 54794877
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095
1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490328

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene?
The IUPAC name of 1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene (CID 63534849) is 1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene?
The canonical SMILES for 1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene is CCCCC(CC)COc1cc(OCCC)ccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene?
The InChIKey is VSWKAFIZTPIPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClO2/c1-4-7-8-15(6-3)14-21-18-12-17(20-11-5-2)10-9-16(18)13-19/h9-10,12,15H,4-8,11,13-14H2,1-3H3.
What are the key properties of 1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene?
1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene has a molecular weight of 312.88 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene is sourced from PubChem (CID 63534849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).