4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane

C14H18Cl2O3 — CID 62906748

IUPAC4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane
SMILESCOc1cc(Cl)c(C(Cl)C2CCOCC2)cc1OC
InChIInChI=1S/C14H18Cl2O3/c1-17-12-7-10(11(15)8-13(12)18-2)14(16)9-3-5-19-6-4-9/h7-9,14H,3-6H2,1-2H3
InChIKeyKYGKMMKRPFTSNM-UHFFFAOYSA-N
MW305.20 g/mol
LogP4.06
Rot. Bonds4

About 4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane

4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane (PubChem CID 62906748) has the molecular formula C14H18Cl2O3 and a molecular weight of 305.20 g/mol. Its IUPAC name is 4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane.

Molecular Properties

Compound Name4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane
PubChem CID62906748
Molecular FormulaC14H18Cl2O3
Molecular Weight305.20 g/mol
Exact Mass304.06
IUPAC Name4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane
SMILESCOc1cc(Cl)c(C(Cl)C2CCOCC2)cc1OC
InChIInChI=1S/C14H18Cl2O3/c1-17-12-7-10(11(15)8-13(12)18-2)14(16)9-3-5-19-6-4-9/h7-9,14H,3-6H2,1-2H3
InChIKeyKYGKMMKRPFTSNM-UHFFFAOYSA-N
XLogP4.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane
CID 61278720
4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane
CID 55131402
1-[chloro(cyclopropyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62865876
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521373
3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane
CID 63014038
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638
oxolan-3-yl-(2,4,5-trimethoxyphenyl)methanol
CID 63896019
4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane
CID 62907272
3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906024
4-[(R)-amino(oxan-4-yl)methyl]-2-chloro-6-methoxyphenol
CID 171251488
1-(2-chloro-4-methoxyphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 55132757
1-(3-chloro-4-methoxyphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 55131204

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane?
The IUPAC name of 4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane (CID 62906748) is 4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane.
What is the SMILES notation for 4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane?
The canonical SMILES for 4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane is COc1cc(Cl)c(C(Cl)C2CCOCC2)cc1OC.
What is the InChIKey of 4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane?
The InChIKey is KYGKMMKRPFTSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O3/c1-17-12-7-10(11(15)8-13(12)18-2)14(16)9-3-5-19-6-4-9/h7-9,14H,3-6H2,1-2H3.
What are the key properties of 4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane?
4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane has a molecular weight of 305.20 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane is sourced from PubChem (CID 62906748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).