dodecyl 4-(4-bromophenyl)benzoate

C25H33BrO2 — CID 121325063

IUPACdodecyl 4-(4-bromophenyl)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H33BrO2/c1-2-3-4-5-6-7-8-9-10-11-20-28-25(27)23-14-12-21(13-15-23)22-16-18-24(26)19-17-22/h12-19H,2-11,20H2,1H3
InChIKeyOTBMAOIQXBCLSZ-UHFFFAOYSA-N
MW445.44 g/mol
LogP8.19
Rot. Bonds13

About dodecyl 4-(4-bromophenyl)benzoate

dodecyl 4-(4-bromophenyl)benzoate (PubChem CID 121325063) has the molecular formula C25H33BrO2 and a molecular weight of 445.44 g/mol. Its IUPAC name is dodecyl 4-(4-bromophenyl)benzoate.

Molecular Properties

Compound Namedodecyl 4-(4-bromophenyl)benzoate
PubChem CID121325063
Molecular FormulaC25H33BrO2
Molecular Weight445.44 g/mol
Exact Mass444.17
IUPAC Namedodecyl 4-(4-bromophenyl)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H33BrO2/c1-2-3-4-5-6-7-8-9-10-11-20-28-25(27)23-14-12-21(13-15-23)22-16-18-24(26)19-17-22/h12-19H,2-11,20H2,1H3
InChIKeyOTBMAOIQXBCLSZ-UHFFFAOYSA-N
XLogP8.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 4-bromobenzoate
CID 543643
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
propyl 4-(4-bromophenyl)benzoate
CID 54182451
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dodecyl 4-(4-iodophenyl)benzoate
CID 121325045
triacontyl 4-methylbenzoate
CID 151561667
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14549128
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
tetradecyl 4-aminobenzoate
CID 66970570

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-(4-bromophenyl)benzoate?
The IUPAC name of dodecyl 4-(4-bromophenyl)benzoate (CID 121325063) is dodecyl 4-(4-bromophenyl)benzoate.
What is the SMILES notation for dodecyl 4-(4-bromophenyl)benzoate?
The canonical SMILES for dodecyl 4-(4-bromophenyl)benzoate is CCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of dodecyl 4-(4-bromophenyl)benzoate?
The InChIKey is OTBMAOIQXBCLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrO2/c1-2-3-4-5-6-7-8-9-10-11-20-28-25(27)23-14-12-21(13-15-23)22-16-18-24(26)19-17-22/h12-19H,2-11,20H2,1H3.
What are the key properties of dodecyl 4-(4-bromophenyl)benzoate?
dodecyl 4-(4-bromophenyl)benzoate has a molecular weight of 445.44 g/mol, XLogP of 8.19, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-(4-bromophenyl)benzoate is sourced from PubChem (CID 121325063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).