octadecyl 4-bromobenzoate

C25H41BrO2 — CID 543643

IUPACoctadecyl 4-bromobenzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H41BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-25(27)23-18-20-24(26)21-19-23/h18-21H,2-17,22H2,1H3
InChIKeyVYRFSDPAFGIQSW-UHFFFAOYSA-N
MW453.51 g/mol
LogP8.87
Rot. Bonds18

About octadecyl 4-bromobenzoate

octadecyl 4-bromobenzoate (PubChem CID 543643) has the molecular formula C25H41BrO2 and a molecular weight of 453.51 g/mol. Its IUPAC name is octadecyl 4-bromobenzoate.

Molecular Properties

Compound Nameoctadecyl 4-bromobenzoate
PubChem CID543643
Molecular FormulaC25H41BrO2
Molecular Weight453.51 g/mol
Exact Mass452.23
IUPAC Nameoctadecyl 4-bromobenzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H41BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-25(27)23-18-20-24(26)21-19-23/h18-21H,2-17,22H2,1H3
InChIKeyVYRFSDPAFGIQSW-UHFFFAOYSA-N
XLogP8.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 58.87
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

dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678
hexadecyl 4-iodobenzoate
CID 68623259
butane;docosyl 4-hydroxybenzoate
CID 175271638
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of octadecyl 4-bromobenzoate?
The IUPAC name of octadecyl 4-bromobenzoate (CID 543643) is octadecyl 4-bromobenzoate.
What is the SMILES notation for octadecyl 4-bromobenzoate?
The canonical SMILES for octadecyl 4-bromobenzoate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(Br)cc1.
What is the InChIKey of octadecyl 4-bromobenzoate?
The InChIKey is VYRFSDPAFGIQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-25(27)23-18-20-24(26)21-19-23/h18-21H,2-17,22H2,1H3.
What are the key properties of octadecyl 4-bromobenzoate?
octadecyl 4-bromobenzoate has a molecular weight of 453.51 g/mol, XLogP of 8.87, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4-bromobenzoate is sourced from PubChem (CID 543643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).