bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate

C74H102O12 — CID 102070228

IUPACbis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c5)cc4)cc3)cc2)cc1OCCCCCCCCCC
InChIInChI=1S/C74H102O12/c1-5-9-13-17-21-25-29-33-53-79-67-51-41-61(57-69(67)81-55-35-31-27-23-19-15-11-7-3)73(77)85-65-47-43-63(44-48-65)83-71(75)59-37-39-60(40-38-59)72(76)84-64-45-49-66(50-46-64)86-74(78)62-42-52-68(80-54-34-30-26-22-18-14-10-6-2)70(58-62)82-56-36-32-28-24-20-16-12-8-4/h37-52,57-58H,5-36,53-56H2,1-4H3
InChIKeyBCESLPWRYXLOIF-UHFFFAOYSA-N
MW1183.62 g/mol
LogP20.64
Rot. Bonds48

About bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate

bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate (PubChem CID 102070228) has the molecular formula C74H102O12 and a molecular weight of 1183.62 g/mol. Its IUPAC name is bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
PubChem CID102070228
Molecular FormulaC74H102O12
Molecular Weight1183.62 g/mol
Exact Mass1182.74
IUPAC Namebis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c5)cc4)cc3)cc2)cc1OCCCCCCCCCC
InChIInChI=1S/C74H102O12/c1-5-9-13-17-21-25-29-33-53-79-67-51-41-61(57-69(67)81-55-35-31-27-23-19-15-11-7-3)73(77)85-65-47-43-63(44-48-65)83-71(75)59-37-39-60(40-38-59)72(76)84-64-45-49-66(50-46-64)86-74(78)62-42-52-68(80-54-34-30-26-22-18-14-10-6-2)70(58-62)82-56-36-32-28-24-20-16-12-8-4/h37-52,57-58H,5-36,53-56H2,1-4H3
InChIKeyBCESLPWRYXLOIF-UHFFFAOYSA-N
XLogP20.64
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.62
LogP ≤ 520.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid
CID 86243283
(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-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate
CID 101107344
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924

Frequently Asked Questions

What is the IUPAC name of bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate (CID 102070228) is bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c5)cc4)cc3)cc2)cc1OCCCCCCCCCC.
What is the InChIKey of bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate?
The InChIKey is BCESLPWRYXLOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H102O12/c1-5-9-13-17-21-25-29-33-53-79-67-51-41-61(57-69(67)81-55-35-31-27-23-19-15-11-7-3)73(77)85-65-47-43-63(44-48-65)83-71(75)59-37-39-60(40-38-59)72(76)84-64-45-49-66(50-46-64)86-74(78)62-42-52-68(80-54-34-30-26-22-18-14-10-6-2)70(58-62)82-56-36-32-28-24-20-16-12-8-4/h37-52,57-58H,5-36,53-56H2,1-4H3.
What are the key properties of bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate?
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate has a molecular weight of 1183.62 g/mol, XLogP of 20.64, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 102070228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).