bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate

C54H61BrO10 — CID 101117995

IUPACbis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(Br)c(C(=O)Oc4ccc(C(=O)Oc5ccc(OCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C54H61BrO10/c1-3-5-7-9-11-13-15-17-37-60-43-28-32-47(33-29-43)62-51(56)40-19-24-45(25-20-40)64-53(58)42-23-36-50(55)49(39-42)54(59)65-46-26-21-41(22-27-46)52(57)63-48-34-30-44(31-35-48)61-38-18-16-14-12-10-8-6-4-2/h19-36,39H,3-18,37-38H2,1-2H3
InChIKeyGLGYDQARTZBPON-UHFFFAOYSA-N
MW949.98 g/mol
LogP14.36
Rot. Bonds28

About bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate

bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate (PubChem CID 101117995) has the molecular formula C54H61BrO10 and a molecular weight of 949.98 g/mol. Its IUPAC name is bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
PubChem CID101117995
Molecular FormulaC54H61BrO10
Molecular Weight949.98 g/mol
Exact Mass948.34
IUPAC Namebis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(Br)c(C(=O)Oc4ccc(C(=O)Oc5ccc(OCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C54H61BrO10/c1-3-5-7-9-11-13-15-17-37-60-43-28-32-47(33-29-43)62-51(56)40-19-24-45(25-20-40)64-53(58)42-23-36-50(55)49(39-42)54(59)65-46-26-21-41(22-27-46)52(57)63-48-34-30-44(31-35-48)61-38-18-16-14-12-10-8-6-4-2/h19-36,39H,3-18,37-38H2,1-2H3
InChIKeyGLGYDQARTZBPON-UHFFFAOYSA-N
XLogP14.36
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.98
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate
CID 101107344
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
CID 101117987
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate?
The IUPAC name of bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate (CID 101117995) is bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate is CCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(Br)c(C(=O)Oc4ccc(C(=O)Oc5ccc(OCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate?
The InChIKey is GLGYDQARTZBPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61BrO10/c1-3-5-7-9-11-13-15-17-37-60-43-28-32-47(33-29-43)62-51(56)40-19-24-45(25-20-40)64-53(58)42-23-36-50(55)49(39-42)54(59)65-46-26-21-41(22-27-46)52(57)63-48-34-30-44(31-35-48)61-38-18-16-14-12-10-8-6-4-2/h19-36,39H,3-18,37-38H2,1-2H3.
What are the key properties of bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate?
bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate has a molecular weight of 949.98 g/mol, XLogP of 14.36, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate is sourced from PubChem (CID 101117995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).