(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate

C42H56O9 — CID 102036430

IUPAC(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate
SMILESCCCCCCCCCCOC(C)C(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCCCCCCCC)cc3)cc2OC)cc1
InChIInChI=1S/C42H56O9/c1-5-7-9-11-13-14-16-17-29-47-32(3)40(43)49-36-22-19-33(20-23-36)41(44)51-38-28-21-34(31-39(38)46-4)42(45)50-37-26-24-35(25-27-37)48-30-18-15-12-10-8-6-2/h19-28,31-32H,5-18,29-30H2,1-4H3
InChIKeyIRVOGDBECUSLLV-UHFFFAOYSA-N
MW704.90 g/mol
LogP10.32
Rot. Bonds25

About (4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate

(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate (PubChem CID 102036430) has the molecular formula C42H56O9 and a molecular weight of 704.90 g/mol. Its IUPAC name is (4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate.

Molecular Properties

Compound Name(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate
PubChem CID102036430
Molecular FormulaC42H56O9
Molecular Weight704.90 g/mol
Exact Mass704.39
IUPAC Name(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate
SMILESCCCCCCCCCCOC(C)C(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCCCCCCCC)cc3)cc2OC)cc1
InChIInChI=1S/C42H56O9/c1-5-7-9-11-13-14-16-17-29-47-32(3)40(43)49-36-22-19-33(20-23-36)41(44)51-38-28-21-34(31-39(38)46-4)42(45)50-37-26-24-35(25-27-37)48-30-18-15-12-10-8-6-2/h19-28,31-32H,5-18,29-30H2,1-4H3
InChIKeyIRVOGDBECUSLLV-UHFFFAOYSA-N
XLogP10.32
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
(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

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate?
The IUPAC name of (4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate (CID 102036430) is (4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate.
What is the SMILES notation for (4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate?
The canonical SMILES for (4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate is CCCCCCCCCCOC(C)C(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCCCCCCCC)cc3)cc2OC)cc1.
What is the InChIKey of (4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate?
The InChIKey is IRVOGDBECUSLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56O9/c1-5-7-9-11-13-14-16-17-29-47-32(3)40(43)49-36-22-19-33(20-23-36)41(44)51-38-28-21-34(31-39(38)46-4)42(45)50-37-26-24-35(25-27-37)48-30-18-15-12-10-8-6-2/h19-28,31-32H,5-18,29-30H2,1-4H3.
What are the key properties of (4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate?
(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate has a molecular weight of 704.90 g/mol, XLogP of 10.32, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate is sourced from PubChem (CID 102036430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).