7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene

C18H19Cl — CID 66396801

IUPAC7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCc1ccc(CC(Cl)C2Cc3ccccc32)cc1C
InChIInChI=1S/C18H19Cl/c1-12-7-8-14(9-13(12)2)10-18(19)17-11-15-5-3-4-6-16(15)17/h3-9,17-18H,10-11H2,1-2H3
InChIKeyVAWZPEJXORAUTJ-UHFFFAOYSA-N
MW270.80 g/mol
LogP4.79
Rot. Bonds3

About 7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene

7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 66396801) has the molecular formula C18H19Cl and a molecular weight of 270.80 g/mol. Its IUPAC name is 7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene
PubChem CID66396801
Molecular FormulaC18H19Cl
Molecular Weight270.80 g/mol
Exact Mass270.12
IUPAC Name7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCc1ccc(CC(Cl)C2Cc3ccccc32)cc1C
InChIInChI=1S/C18H19Cl/c1-12-7-8-14(9-13(12)2)10-18(19)17-11-15-5-3-4-6-16(15)17/h3-9,17-18H,10-11H2,1-2H3
InChIKeyVAWZPEJXORAUTJ-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethyl]hydrazine
CID 105224757
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105373456
(1R,2S)-1-[(3,4-dimethylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463366
4-(2-chloro-3-methylbutyl)-1,2-dimethylbenzene
CID 63520209
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone
CID 64986764
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine
CID 64984380
4-(2-chloro-2-phenylethyl)-1,2-dimethylbenzene
CID 50888148
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 105109438
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 103040066
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chlorophenyl)-N-methylethanamine
CID 64984199
7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 79730357
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-methylphenyl)ethyl]hydrazine
CID 105224803

Frequently Asked Questions

What is the IUPAC name of 7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene (CID 66396801) is 7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene is Cc1ccc(CC(Cl)C2Cc3ccccc32)cc1C.
What is the InChIKey of 7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is VAWZPEJXORAUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl/c1-12-7-8-14(9-13(12)2)10-18(19)17-11-15-5-3-4-6-16(15)17/h3-9,17-18H,10-11H2,1-2H3.
What are the key properties of 7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene?
7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 270.80 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-chloro-2-(3,4-dimethylphenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 66396801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).