1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene

C26H33ClO4 — CID 162191992

IUPAC1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene
SMILESC=COCCO.C=COCCOCc1ccc(C=C)cc1.C=Cc1ccc(CCl)cc1
InChIInChI=1S/C13H16O2.C9H9Cl.C4H8O2/c1-3-12-5-7-13(8-6-12)11-15-10-9-14-4-2;1-2-8-3-5-9(7-10)6-4-8;1-2-6-4-3-5/h3-8H,1-2,9-11H2;2-6H,1,7H2;2,5H,1,3-4H2
InChIKeyZQKRERFQWOQZOB-UHFFFAOYSA-N
MW445.00 g/mol
LogP6.21
Rot. Bonds12

About 1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene

1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene (PubChem CID 162191992) has the molecular formula C26H33ClO4 and a molecular weight of 445.00 g/mol. Its IUPAC name is 1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene
PubChem CID162191992
Molecular FormulaC26H33ClO4
Molecular Weight445.00 g/mol
Exact Mass444.21
IUPAC Name1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene
SMILESC=COCCO.C=COCCOCc1ccc(C=C)cc1.C=Cc1ccc(CCl)cc1
InChIInChI=1S/C13H16O2.C9H9Cl.C4H8O2/c1-3-12-5-7-13(8-6-12)11-15-10-9-14-4-2;1-2-8-3-5-9(7-10)6-4-8;1-2-6-4-3-5/h3-8H,1-2,9-11H2;2-6H,1,7H2;2,5H,1,3-4H2
InChIKeyZQKRERFQWOQZOB-UHFFFAOYSA-N
XLogP6.21
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene 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

1-ethenyl-4-[2-[2-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 10550369
1-(chloromethyl)-4-ethenylbenzene;phosphane
CID 87786462
1-ethenyl-4-(methylperoxymethyl)benzene;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 89264123
1-ethenyl-4-[2-(2-propoxyethoxy)ethoxymethyl]benzene
CID 123157384
1-(2-ethenoxyethyl)-4-ethenylbenzene
CID 23031073
3-[(4-ethenylphenyl)methoxy]propan-1-amine
CID 164938330
2-[2-[(4-ethenylphenyl)methoxy]ethoxy]-N,N-dimethylethanamine
CID 58592129
2-[2-[2-(2-ethenoxyethoxy)ethoxy]ethoxy]ethanol
CID 159071028
2-(2-ethenoxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 159459473
1-ethenyl-4-(pentoxymethyl)benzene
CID 12541564
1-ethenyl-4-(2-octoxyethoxymethyl)benzene
CID 156621378
dichloro-[3-[(4-ethenylphenyl)methoxy]propyl]-methylsilane
CID 54364407

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene?
The IUPAC name of 1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene (CID 162191992) is 1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene.
What is the SMILES notation for 1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene?
The canonical SMILES for 1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene is C=COCCO.C=COCCOCc1ccc(C=C)cc1.C=Cc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene?
The InChIKey is ZQKRERFQWOQZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.C9H9Cl.C4H8O2/c1-3-12-5-7-13(8-6-12)11-15-10-9-14-4-2;1-2-8-3-5-9(7-10)6-4-8;1-2-6-4-3-5/h3-8H,1-2,9-11H2;2-6H,1,7H2;2,5H,1,3-4H2.
What are the key properties of 1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene?
1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene has a molecular weight of 445.00 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-ethenylbenzene;2-ethenoxyethanol;1-(2-ethenoxyethoxymethyl)-4-ethenylbenzene is sourced from PubChem (CID 162191992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).