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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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).