1-butoxy-4-[4-(chloromethyl)phenyl]benzene

C17H19ClO — CID 71424313

IUPAC1-butoxy-4-[4-(chloromethyl)phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(CCl)cc2)cc1
InChIInChI=1S/C17H19ClO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h4-11H,2-3,12-13H2,1H3
InChIKeyUDUOULICEJRIPP-UHFFFAOYSA-N
MW274.79 g/mol
LogP5.27
Rot. Bonds6

About 1-butoxy-4-[4-(chloromethyl)phenyl]benzene

1-butoxy-4-[4-(chloromethyl)phenyl]benzene (PubChem CID 71424313) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-butoxy-4-[4-(chloromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[4-(chloromethyl)phenyl]benzene
PubChem CID71424313
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name1-butoxy-4-[4-(chloromethyl)phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(CCl)cc2)cc1
InChIInChI=1S/C17H19ClO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h4-11H,2-3,12-13H2,1H3
InChIKeyUDUOULICEJRIPP-UHFFFAOYSA-N
XLogP5.27
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 ≤ 55.27
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

1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
1-(2-butoxyethoxy)-4-(chloromethyl)benzene
CID 29003978
1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
CID 19789115
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436
[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate
CID 129279118
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-(chloromethyl)-4-(3-methoxypropoxy)benzene
CID 60925978
1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene
CID 65098386
1-butoxy-3,5-bis(chloromethyl)benzene
CID 89058586
1-(chloromethyl)-4-(4-phenoxybutoxy)benzene
CID 23206644

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-(chloromethyl)phenyl]benzene?
The IUPAC name of 1-butoxy-4-[4-(chloromethyl)phenyl]benzene (CID 71424313) is 1-butoxy-4-[4-(chloromethyl)phenyl]benzene.
What is the SMILES notation for 1-butoxy-4-[4-(chloromethyl)phenyl]benzene?
The canonical SMILES for 1-butoxy-4-[4-(chloromethyl)phenyl]benzene is CCCCOc1ccc(-c2ccc(CCl)cc2)cc1.
What is the InChIKey of 1-butoxy-4-[4-(chloromethyl)phenyl]benzene?
The InChIKey is UDUOULICEJRIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 1-butoxy-4-[4-(chloromethyl)phenyl]benzene?
1-butoxy-4-[4-(chloromethyl)phenyl]benzene has a molecular weight of 274.79 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-(chloromethyl)phenyl]benzene is sourced from PubChem (CID 71424313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).