2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane

C16H21ClO3 — CID 59791027

IUPAC2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
SMILESClc1ccc(C2CCC(OCOCC3CO3)CC2)cc1
InChIInChI=1S/C16H21ClO3/c17-14-5-1-12(2-6-14)13-3-7-15(8-4-13)20-11-18-9-16-10-19-16/h1-2,5-6,13,15-16H,3-4,7-11H2
InChIKeyUUBFYGOEHWUZBG-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.76
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane

2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane (PubChem CID 59791027) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
PubChem CID59791027
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
SMILESClc1ccc(C2CCC(OCOCC3CO3)CC2)cc1
InChIInChI=1S/C16H21ClO3/c17-14-5-1-12(2-6-14)13-3-7-15(8-4-13)20-11-18-9-16-10-19-16/h1-2,5-6,13,15-16H,3-4,7-11H2
InChIKeyUUBFYGOEHWUZBG-UHFFFAOYSA-N
XLogP3.76
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
CID 59790548
2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59791128
2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59790951
2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790578
2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
CID 59790919
2-[[4-(4-fluorophenyl)cyclohexyl]oxymethyl]oxirane
CID 59790559
3-(oxiran-2-ylmethoxymethoxy)-6-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]pyridazine
CID 59790971
[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
CID 59790764
2-[[4-[2-(4-chlorophenyl)ethyl]phenoxy]methoxymethyl]oxirane
CID 59790958
[4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59791083
2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790931
[4-(4-chlorophenyl)piperidin-1-yl]-[4-(oxolan-2-ylmethoxy)cyclohexyl]methanone
CID 154858939

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane?
The IUPAC name of 2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane (CID 59791027) is 2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane?
The canonical SMILES for 2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane is Clc1ccc(C2CCC(OCOCC3CO3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane?
The InChIKey is UUBFYGOEHWUZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c17-14-5-1-12(2-6-14)13-3-7-15(8-4-13)20-11-18-9-16-10-19-16/h1-2,5-6,13,15-16H,3-4,7-11H2.
What are the key properties of 2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane?
2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane has a molecular weight of 296.79 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane is sourced from PubChem (CID 59791027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).