2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane

C14H19ClO2 — CID 62215181

IUPAC2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane
SMILESCOc1ccc(C(Cl)C2CCCCO2)cc1C
InChIInChI=1S/C14H19ClO2/c1-10-9-11(6-7-12(10)16-2)14(15)13-5-3-4-8-17-13/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyQERZJHSFDCGPMS-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.85
Rot. Bonds3

About 2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane

2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane (PubChem CID 62215181) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane.

Molecular Properties

Compound Name2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane
PubChem CID62215181
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane
SMILESCOc1ccc(C(Cl)C2CCCCO2)cc1C
InChIInChI=1S/C14H19ClO2/c1-10-9-11(6-7-12(10)16-2)14(15)13-5-3-4-8-17-13/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyQERZJHSFDCGPMS-UHFFFAOYSA-N
XLogP3.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane
CID 65020691
2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane
CID 62215354
2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane
CID 61083960
(3,4-dimethoxyphenyl)-(oxan-2-yl)methanol
CID 62215348
2-[bromo-(3,4-dimethylphenyl)methyl]oxane
CID 62212675
(3-fluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine
CID 62215307
2-[chloro-(3,4-dichlorophenyl)methyl]oxolane
CID 61086456
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893808
(4-chloro-3-methoxyphenyl)-(oxolan-2-yl)methanamine
CID 79699913
4-(1-chloroethyl)-1-methoxy-2-methylbenzene
CID 61084240
[bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane
CID 65020989
2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane
CID 61084782

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane?
The IUPAC name of 2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane (CID 62215181) is 2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane.
What is the SMILES notation for 2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane?
The canonical SMILES for 2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane is COc1ccc(C(Cl)C2CCCCO2)cc1C.
What is the InChIKey of 2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane?
The InChIKey is QERZJHSFDCGPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-10-9-11(6-7-12(10)16-2)14(15)13-5-3-4-8-17-13/h6-7,9,13-14H,3-5,8H2,1-2H3.
What are the key properties of 2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane?
2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane has a molecular weight of 254.76 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane is sourced from PubChem (CID 62215181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).