1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone

C15H19BrO3 — CID 65004785

IUPAC1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCC1(CBr)CCOCC1
InChIInChI=1S/C15H19BrO3/c1-12(17)13-4-2-3-5-14(13)19-11-15(10-16)6-8-18-9-7-15/h2-5H,6-11H2,1H3
InChIKeyXRIKSLJNVPQVMN-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.46
Rot. Bonds5

About 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone

1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone (PubChem CID 65004785) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
PubChem CID65004785
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCC1(CBr)CCOCC1
InChIInChI=1S/C15H19BrO3/c1-12(17)13-4-2-3-5-14(13)19-11-15(10-16)6-8-18-9-7-15/h2-5H,6-11H2,1H3
InChIKeyXRIKSLJNVPQVMN-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone
CID 65004282
4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane
CID 65004786
4-(bromomethyl)-4-[(2-methylsulfanylphenoxy)methyl]oxane
CID 65004385
1-[4-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
CID 65004372
1-[2-[(3-methyloxetan-3-yl)methoxy]phenyl]ethanone
CID 84685677
2-[[1-(bromomethyl)cycloheptyl]methoxy]benzamide
CID 65009957
4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane
CID 65004281
1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone
CID 65002255
1-[2-[[2-[(2-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 13256788
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2,3-dimethylbenzene
CID 65008525
1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone
CID 65008577
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2-fluorobenzene
CID 65008684

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone (CID 65004785) is 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone is CC(=O)c1ccccc1OCC1(CBr)CCOCC1.
What is the InChIKey of 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone?
The InChIKey is XRIKSLJNVPQVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-12(17)13-4-2-3-5-14(13)19-11-15(10-16)6-8-18-9-7-15/h2-5H,6-11H2,1H3.
What are the key properties of 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone?
1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone has a molecular weight of 327.22 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone is sourced from PubChem (CID 65004785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).