4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one

C14H19BrO2 — CID 146005406

IUPAC4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one
SMILESCC(C)(C)Oc1ccc(C(=O)CCCBr)cc1
InChIInChI=1S/C14H19BrO2/c1-14(2,3)17-12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3
InChIKeyCZZNNTHDOBYCSQ-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.22
Rot. Bonds5

About 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one

4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one (PubChem CID 146005406) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one.

Molecular Properties

Compound Name4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one
PubChem CID146005406
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one
SMILESCC(C)(C)Oc1ccc(C(=O)CCCBr)cc1
InChIInChI=1S/C14H19BrO2/c1-14(2,3)17-12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3
InChIKeyCZZNNTHDOBYCSQ-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one
CID 146005409
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
methyl 4-(4-bromobutanoyl)benzoate
CID 146011065
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
CID 22308842
5-bromo-1-(4-ethylphenyl)pentan-1-one
CID 146006591
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one
CID 139638747
2-[1-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]cyclopentyl]acetic acid
CID 146004249
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone
CID 139737068

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one?
The IUPAC name of 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one (CID 146005406) is 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one.
What is the SMILES notation for 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one?
The canonical SMILES for 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one is CC(C)(C)Oc1ccc(C(=O)CCCBr)cc1.
What is the InChIKey of 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one?
The InChIKey is CZZNNTHDOBYCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-14(2,3)17-12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one?
4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one has a molecular weight of 299.21 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one is sourced from PubChem (CID 146005406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).