2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane

C20H25ClO6 — CID 157284008

IUPAC2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane
SMILESCOc1ccc(O)cc1.COc1ccc(OCC2CO2)cc1.ClCC1CO1
InChIInChI=1S/C10H12O3.C7H8O2.C3H5ClO/c1-11-8-2-4-9(5-3-8)12-6-10-7-13-10;1-9-7-4-2-6(8)3-5-7;4-1-3-2-5-3/h2-5,10H,6-7H2,1H3;2-5,8H,1H3;3H,1-2H2
InChIKeyAZZYEOWSWYLBRT-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.50
Rot. Bonds6

About 2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane

2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane (PubChem CID 157284008) has the molecular formula C20H25ClO6 and a molecular weight of 396.87 g/mol. Its IUPAC name is 2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane
PubChem CID157284008
Molecular FormulaC20H25ClO6
Molecular Weight396.87 g/mol
Exact Mass396.13
IUPAC Name2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane
SMILESCOc1ccc(O)cc1.COc1ccc(OCC2CO2)cc1.ClCC1CO1
InChIInChI=1S/C10H12O3.C7H8O2.C3H5ClO/c1-11-8-2-4-9(5-3-8)12-6-10-7-13-10;1-9-7-4-2-6(8)3-5-7;4-1-3-2-5-3/h2-5,10H,6-7H2,1H3;2-5,8H,1H3;3H,1-2H2
InChIKeyAZZYEOWSWYLBRT-UHFFFAOYSA-N
XLogP3.50
TPSA72.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane?
The IUPAC name of 2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane (CID 157284008) is 2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane.
What is the SMILES notation for 2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane?
The canonical SMILES for 2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane is COc1ccc(O)cc1.COc1ccc(OCC2CO2)cc1.ClCC1CO1.
What is the InChIKey of 2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane?
The InChIKey is AZZYEOWSWYLBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C7H8O2.C3H5ClO/c1-11-8-2-4-9(5-3-8)12-6-10-7-13-10;1-9-7-4-2-6(8)3-5-7;4-1-3-2-5-3/h2-5,10H,6-7H2,1H3;2-5,8H,1H3;3H,1-2H2.
What are the key properties of 2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane?
2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane has a molecular weight of 396.87 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane is sourced from PubChem (CID 157284008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).