2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane

C18H25ClO — CID 63444504

IUPAC2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCCOc1ccc(C)cc1C(Cl)CC1CC2CCC1C2
InChIInChI=1S/C18H25ClO/c1-3-20-18-7-4-12(2)8-16(18)17(19)11-15-10-13-5-6-14(15)9-13/h4,7-8,13-15,17H,3,5-6,9-11H2,1-2H3
InChIKeyQHJCLAXBOJGKPH-UHFFFAOYSA-N
MW292.85 g/mol
LogP5.50
Rot. Bonds5

About 2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane

2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 63444504) has the molecular formula C18H25ClO and a molecular weight of 292.85 g/mol. Its IUPAC name is 2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID63444504
Molecular FormulaC18H25ClO
Molecular Weight292.85 g/mol
Exact Mass292.16
IUPAC Name2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCCOc1ccc(C)cc1C(Cl)CC1CC2CCC1C2
InChIInChI=1S/C18H25ClO/c1-3-20-18-7-4-12(2)8-16(18)17(19)11-15-10-13-5-6-14(15)9-13/h4,7-8,13-15,17H,3,5-6,9-11H2,1-2H3
InChIKeyQHJCLAXBOJGKPH-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.85
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55199641
2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
CID 62302672
2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63447906
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 63432659
2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 104661909
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methoxy-4-methylphenyl)ethanol
CID 106790580
2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55198191
2-[chloro(cyclopentyl)methyl]-1-ethoxy-4-methylbenzene
CID 63447510
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine
CID 104657552
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methoxy-4-methylphenyl)-N-methylethanamine
CID 106792090
2-bicyclo[2.2.1]heptanyl-(2-ethoxy-5-methylphenyl)methanone
CID 63497649
1-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-4-methylphenyl]-N-ethylethanamine
CID 79562179

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane (CID 63444504) is 2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane is CCOc1ccc(C)cc1C(Cl)CC1CC2CCC1C2.
What is the InChIKey of 2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is QHJCLAXBOJGKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO/c1-3-20-18-7-4-12(2)8-16(18)17(19)11-15-10-13-5-6-14(15)9-13/h4,7-8,13-15,17H,3,5-6,9-11H2,1-2H3.
What are the key properties of 2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane?
2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 292.85 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63444504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).