5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene

C18H21ClO — CID 21281265

IUPAC5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene
SMILESCc1cc(OCCCCCl)cc(C)c1-c1ccccc1
InChIInChI=1S/C18H21ClO/c1-14-12-17(20-11-7-6-10-19)13-15(2)18(14)16-8-4-3-5-9-16/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
InChIKeyQARXPNVKHJXOEQ-UHFFFAOYSA-N
MW288.82 g/mol
LogP5.37
Rot. Bonds6

About 5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene

5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene (PubChem CID 21281265) has the molecular formula C18H21ClO and a molecular weight of 288.82 g/mol. Its IUPAC name is 5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene.

Molecular Properties

Compound Name5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene
PubChem CID21281265
Molecular FormulaC18H21ClO
Molecular Weight288.82 g/mol
Exact Mass288.13
IUPAC Name5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene
SMILESCc1cc(OCCCCCl)cc(C)c1-c1ccccc1
InChIInChI=1S/C18H21ClO/c1-14-12-17(20-11-7-6-10-19)13-15(2)18(14)16-8-4-3-5-9-16/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
InChIKeyQARXPNVKHJXOEQ-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.82
LogP ≤ 55.37
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)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene
CID 21281297
4-(6-chlorohexoxy)-2-methyl-1-phenylbenzene
CID 21281407
2-(3,5-dimethyl-4-phenylphenoxy)-N,N-diethylethanamine
CID 141121125
1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene
CID 21281277
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene
CID 21281221
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine
CID 21281226
5-ethoxy-1-methyl-2-phenyl-3-propylbenzene
CID 129045989
1,3-dichloro-5-(5-chloropentoxy)benzene
CID 43621927
2-chloro-1-(6-chlorohexoxy)-4-phenylbenzene
CID 63499479
2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene
CID 107723846

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene?
The IUPAC name of 5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene (CID 21281265) is 5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene.
What is the SMILES notation for 5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene?
The canonical SMILES for 5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene is Cc1cc(OCCCCCl)cc(C)c1-c1ccccc1.
What is the InChIKey of 5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene?
The InChIKey is QARXPNVKHJXOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO/c1-14-12-17(20-11-7-6-10-19)13-15(2)18(14)16-8-4-3-5-9-16/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3.
What are the key properties of 5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene?
5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene has a molecular weight of 288.82 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene is sourced from PubChem (CID 21281265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).