1-(butoxymethyl)-4-(2-chlorophenyl)benzene

C17H19ClO — CID 3066109

IUPAC1-(butoxymethyl)-4-(2-chlorophenyl)benzene
SMILESCCCCOCc1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C17H19ClO/c1-2-3-12-19-13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)18/h4-11H,2-3,12-13H2,1H3
InChIKeyHJCNCEDCDBDWLK-UHFFFAOYSA-N
MW274.79 g/mol
LogP5.32
Rot. Bonds6

About 1-(butoxymethyl)-4-(2-chlorophenyl)benzene

1-(butoxymethyl)-4-(2-chlorophenyl)benzene (PubChem CID 3066109) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-(butoxymethyl)-4-(2-chlorophenyl)benzene.

Molecular Properties

Compound Name1-(butoxymethyl)-4-(2-chlorophenyl)benzene
PubChem CID3066109
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name1-(butoxymethyl)-4-(2-chlorophenyl)benzene
SMILESCCCCOCc1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C17H19ClO/c1-2-3-12-19-13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)18/h4-11H,2-3,12-13H2,1H3
InChIKeyHJCNCEDCDBDWLK-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.79
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(butoxymethyl)-4-(2-chlorophenyl)benzene?
The IUPAC name of 1-(butoxymethyl)-4-(2-chlorophenyl)benzene (CID 3066109) is 1-(butoxymethyl)-4-(2-chlorophenyl)benzene.
What is the SMILES notation for 1-(butoxymethyl)-4-(2-chlorophenyl)benzene?
The canonical SMILES for 1-(butoxymethyl)-4-(2-chlorophenyl)benzene is CCCCOCc1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of 1-(butoxymethyl)-4-(2-chlorophenyl)benzene?
The InChIKey is HJCNCEDCDBDWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-2-3-12-19-13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)18/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 1-(butoxymethyl)-4-(2-chlorophenyl)benzene?
1-(butoxymethyl)-4-(2-chlorophenyl)benzene has a molecular weight of 274.79 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butoxymethyl)-4-(2-chlorophenyl)benzene is sourced from PubChem (CID 3066109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).