5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene

C20H25ClO — CID 21281297

IUPAC5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene
SMILESCc1cccc(C)c1-c1c(C)cc(OCCCCCl)cc1C
InChIInChI=1S/C20H25ClO/c1-14-8-7-9-15(2)19(14)20-16(3)12-18(13-17(20)4)22-11-6-5-10-21/h7-9,12-13H,5-6,10-11H2,1-4H3
InChIKeyOLBMPVAFKBLTJB-UHFFFAOYSA-N
MW316.87 g/mol
LogP5.99
Rot. Bonds6

About 5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene

5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene (PubChem CID 21281297) has the molecular formula C20H25ClO and a molecular weight of 316.87 g/mol. Its IUPAC name is 5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene
PubChem CID21281297
Molecular FormulaC20H25ClO
Molecular Weight316.87 g/mol
Exact Mass316.16
IUPAC Name5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene
SMILESCc1cccc(C)c1-c1c(C)cc(OCCCCCl)cc1C
InChIInChI=1S/C20H25ClO/c1-14-8-7-9-15(2)19(14)20-16(3)12-18(13-17(20)4)22-11-6-5-10-21/h7-9,12-13H,5-6,10-11H2,1-4H3
InChIKeyOLBMPVAFKBLTJB-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.87
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene
CID 21281265
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine
CID 21281226
1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene
CID 21281277
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene
CID 70494142
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
1-(5-chloropentoxy)-3-ethoxybenzene
CID 62338455
4-(6-chlorohexoxy)-2-methyl-1-phenylbenzene
CID 21281407
1,3-dichloro-5-(5-chloropentoxy)benzene
CID 43621927
1-chloro-3-(5-chloropentoxy)benzene
CID 43348402
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene?
The IUPAC name of 5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene (CID 21281297) is 5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene.
What is the SMILES notation for 5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene?
The canonical SMILES for 5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene is Cc1cccc(C)c1-c1c(C)cc(OCCCCCl)cc1C.
What is the InChIKey of 5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene?
The InChIKey is OLBMPVAFKBLTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO/c1-14-8-7-9-15(2)19(14)20-16(3)12-18(13-17(20)4)22-11-6-5-10-21/h7-9,12-13H,5-6,10-11H2,1-4H3.
What are the key properties of 5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene?
5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene has a molecular weight of 316.87 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene is sourced from PubChem (CID 21281297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).