2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone

C22H21BrO3 — CID 147083407

IUPAC2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone
SMILESCc1cc(Oc2ccc(OC3=CC=CCC3)cc2)cc(C)c1C(=O)CBr
InChIInChI=1S/C22H21BrO3/c1-15-12-20(13-16(2)22(15)21(24)14-23)26-19-10-8-18(9-11-19)25-17-6-4-3-5-7-17/h3-4,6,8-13H,5,7,14H2,1-2H3
InChIKeyBHJIIVDDOJQZFZ-UHFFFAOYSA-N
MW413.31 g/mol
LogP6.29
Rot. Bonds6

About 2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone

2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone (PubChem CID 147083407) has the molecular formula C22H21BrO3 and a molecular weight of 413.31 g/mol. Its IUPAC name is 2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone
PubChem CID147083407
Molecular FormulaC22H21BrO3
Molecular Weight413.31 g/mol
Exact Mass412.07
IUPAC Name2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone
SMILESCc1cc(Oc2ccc(OC3=CC=CCC3)cc2)cc(C)c1C(=O)CBr
InChIInChI=1S/C22H21BrO3/c1-15-12-20(13-16(2)22(15)21(24)14-23)26-19-10-8-18(9-11-19)25-17-6-4-3-5-7-17/h3-4,6,8-13H,5,7,14H2,1-2H3
InChIKeyBHJIIVDDOJQZFZ-UHFFFAOYSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone (CID 147083407) is 2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone is Cc1cc(Oc2ccc(OC3=CC=CCC3)cc2)cc(C)c1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone?
The InChIKey is BHJIIVDDOJQZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO3/c1-15-12-20(13-16(2)22(15)21(24)14-23)26-19-10-8-18(9-11-19)25-17-6-4-3-5-7-17/h3-4,6,8-13H,5,7,14H2,1-2H3.
What are the key properties of 2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone?
2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone has a molecular weight of 413.31 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)-2,6-dimethylphenyl]ethanone is sourced from PubChem (CID 147083407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).