chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate

C12H13ClO4 — CID 88995763

IUPACchloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate
SMILESC=CCc1ccc(OC(=O)OCCl)c(OC)c1
InChIInChI=1S/C12H13ClO4/c1-3-4-9-5-6-10(11(7-9)15-2)17-12(14)16-8-13/h3,5-7H,1,4,8H2,2H3
InChIKeyLBWYBESJXUFQEB-UHFFFAOYSA-N
MW256.69 g/mol
LogP3.14
Rot. Bonds5

About chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate

chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate (PubChem CID 88995763) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate.

Molecular Properties

Compound Namechloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate
PubChem CID88995763
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Namechloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate
SMILESC=CCc1ccc(OC(=O)OCCl)c(OC)c1
InChIInChI=1S/C12H13ClO4/c1-3-4-9-5-6-10(11(7-9)15-2)17-12(14)16-8-13/h3,5-7H,1,4,8H2,2H3
InChIKeyLBWYBESJXUFQEB-UHFFFAOYSA-N
XLogP3.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (2-methoxy-4-prop-2-enylphenyl) carbonate
CID 54499309
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
(2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate
CID 93483199
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid
CID 67325524
(2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate
CID 4916755
(2-methoxy-4-prop-2-enylphenyl) 2-ethoxybenzoate
CID 54364867
CID 68622767
CID 68622767
(2-methoxy-4-prop-2-enylphenyl) formate
CID 24835
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178
(2-methoxy-4-prop-2-enylphenyl) 2-phenoxyacetate
CID 137496757

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate?
The IUPAC name of chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate (CID 88995763) is chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate.
What is the SMILES notation for chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate?
The canonical SMILES for chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate is C=CCc1ccc(OC(=O)OCCl)c(OC)c1.
What is the InChIKey of chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate?
The InChIKey is LBWYBESJXUFQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-3-4-9-5-6-10(11(7-9)15-2)17-12(14)16-8-13/h3,5-7H,1,4,8H2,2H3.
What are the key properties of chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate?
chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate has a molecular weight of 256.69 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate is sourced from PubChem (CID 88995763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).