bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate

C26H28O6S — CID 3446109

IUPACbis(4-butoxyphenyl) thiophene-2,5-dicarboxylate
SMILESCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCC)cc3)s2)cc1
InChIInChI=1S/C26H28O6S/c1-3-5-17-29-19-7-11-21(12-8-19)31-25(27)23-15-16-24(33-23)26(28)32-22-13-9-20(10-14-22)30-18-6-4-2/h7-16H,3-6,17-18H2,1-2H3
InChIKeyQQDXCCAPHXNINQ-UHFFFAOYSA-N
MW468.57 g/mol
LogP6.54
Rot. Bonds12

About bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate

bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate (PubChem CID 3446109) has the molecular formula C26H28O6S and a molecular weight of 468.57 g/mol. Its IUPAC name is bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(4-butoxyphenyl) thiophene-2,5-dicarboxylate
PubChem CID3446109
Molecular FormulaC26H28O6S
Molecular Weight468.57 g/mol
Exact Mass468.16
IUPAC Namebis(4-butoxyphenyl) thiophene-2,5-dicarboxylate
SMILESCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCC)cc3)s2)cc1
InChIInChI=1S/C26H28O6S/c1-3-5-17-29-19-7-11-21(12-8-19)31-25(27)23-15-16-24(33-23)26(28)32-22-13-9-20(10-14-22)30-18-6-4-2/h7-16H,3-6,17-18H2,1-2H3
InChIKeyQQDXCCAPHXNINQ-UHFFFAOYSA-N
XLogP6.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-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
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-butoxyphenyl) 4-aminobenzoate
CID 142944256
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479

Frequently Asked Questions

What is the IUPAC name of bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate?
The IUPAC name of bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate (CID 3446109) is bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate.
What is the SMILES notation for bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate?
The canonical SMILES for bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate is CCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCC)cc3)s2)cc1.
What is the InChIKey of bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate?
The InChIKey is QQDXCCAPHXNINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6S/c1-3-5-17-29-19-7-11-21(12-8-19)31-25(27)23-15-16-24(33-23)26(28)32-22-13-9-20(10-14-22)30-18-6-4-2/h7-16H,3-6,17-18H2,1-2H3.
What are the key properties of bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate?
bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate has a molecular weight of 468.57 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate is sourced from PubChem (CID 3446109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).