11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate

C28H37BrO4 — CID 153483732

IUPAC11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H37BrO4/c1-28(2,29)27(31)33-22-14-9-7-5-3-4-6-8-13-21-32-25-19-17-24(18-20-25)26(30)23-15-11-10-12-16-23/h10-12,15-20H,3-9,13-14,21-22H2,1-2H3
InChIKeyJWTCYUXFVGGJOB-UHFFFAOYSA-N
MW517.50 g/mol
LogP7.52
Rot. Bonds16

About 11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate

11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate (PubChem CID 153483732) has the molecular formula C28H37BrO4 and a molecular weight of 517.50 g/mol. Its IUPAC name is 11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
PubChem CID153483732
Molecular FormulaC28H37BrO4
Molecular Weight517.50 g/mol
Exact Mass516.19
IUPAC Name11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H37BrO4/c1-28(2,29)27(31)33-22-14-9-7-5-3-4-6-8-13-21-32-25-19-17-24(18-20-25)26(30)23-15-11-10-12-16-23/h10-12,15-20H,3-9,13-14,21-22H2,1-2H3
InChIKeyJWTCYUXFVGGJOB-UHFFFAOYSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
(4-benzoylphenyl) 2-bromo-2-methylpropanoate
CID 59741508
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate
CID 101196736
[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
12-(4-benzoylphenoxy)dodecylphosphonic acid
CID 86002204
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate
CID 100957989
8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate
CID 11496808
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092

Frequently Asked Questions

What is the IUPAC name of 11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate?
The IUPAC name of 11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate (CID 153483732) is 11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate?
The InChIKey is JWTCYUXFVGGJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrO4/c1-28(2,29)27(31)33-22-14-9-7-5-3-4-6-8-13-21-32-25-19-17-24(18-20-25)26(30)23-15-11-10-12-16-23/h10-12,15-20H,3-9,13-14,21-22H2,1-2H3.
What are the key properties of 11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate?
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate has a molecular weight of 517.50 g/mol, XLogP of 7.52, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 153483732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).