4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate

C26H41BrO4 — CID 91727945

IUPAC4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C26H41BrO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-30-25(28)18-19-26(29)31-22-20-23-14-16-24(27)17-15-23/h14-17H,2-13,18-22H2,1H3
InChIKeyMDPYGWXMDMSUCE-UHFFFAOYSA-N
MW497.51 g/mol
LogP7.56
Rot. Bonds19

About 4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate

4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate (PubChem CID 91727945) has the molecular formula C26H41BrO4 and a molecular weight of 497.51 g/mol. Its IUPAC name is 4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate.

Molecular Properties

Compound Name4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
PubChem CID91727945
Molecular FormulaC26H41BrO4
Molecular Weight497.51 g/mol
Exact Mass496.22
IUPAC Name4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C26H41BrO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-30-25(28)18-19-26(29)31-22-20-23-14-16-24(27)17-15-23/h14-17H,2-13,18-22H2,1H3
InChIKeyMDPYGWXMDMSUCE-UHFFFAOYSA-N
XLogP7.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911
bis[2-(4-bromophenyl)ethyl] pentanedioate
CID 91727849
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91727885
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
CID 91711478
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901
5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
CID 91727902
4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
CID 91727956
dihexadecyl butanedioate
CID 3572854

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate?
The IUPAC name of 4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate (CID 91727945) is 4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate.
What is the SMILES notation for 4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate?
The canonical SMILES for 4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate is CCCCCCCCCCCCCCOC(=O)CCC(=O)OCCc1ccc(Br)cc1.
What is the InChIKey of 4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate?
The InChIKey is MDPYGWXMDMSUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41BrO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-30-25(28)18-19-26(29)31-22-20-23-14-16-24(27)17-15-23/h14-17H,2-13,18-22H2,1H3.
What are the key properties of 4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate?
4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate has a molecular weight of 497.51 g/mol, XLogP of 7.56, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate is sourced from PubChem (CID 91727945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).