1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone

C14H19BrO3 — CID 103033790

IUPAC1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone
SMILESCOC(C)(C)CCOc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C14H19BrO3/c1-10(16)12-6-5-11(15)9-13(12)18-8-7-14(2,3)17-4/h5-6,9H,7-8H2,1-4H3
InChIKeyDQKPJCPXAQNUQA-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.85
Rot. Bonds6

About 1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone

1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone (PubChem CID 103033790) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone
PubChem CID103033790
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone
SMILESCOC(C)(C)CCOc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C14H19BrO3/c1-10(16)12-6-5-11(15)9-13(12)18-8-7-14(2,3)17-4/h5-6,9H,7-8H2,1-4H3
InChIKeyDQKPJCPXAQNUQA-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone
CID 82971528
1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 82972076
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
1-(4-bromo-2-pentoxyphenyl)ethanone
CID 82972299
5-(2-acetyl-5-bromophenoxy)pentanamide
CID 114281647
1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
CID 103931759
(3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate
CID 107019177
1-[4-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 102948039
1-[4-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanone
CID 82971448
1-[4-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966599
1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone
CID 82956146
1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone
CID 106665886

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone (CID 103033790) is 1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone is COC(C)(C)CCOc1cc(Br)ccc1C(C)=O.
What is the InChIKey of 1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone?
The InChIKey is DQKPJCPXAQNUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-10(16)12-6-5-11(15)9-13(12)18-8-7-14(2,3)17-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone?
1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone has a molecular weight of 315.21 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone is sourced from PubChem (CID 103033790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).