2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate

C33H34O10 — CID 153042578

IUPAC2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate
SMILESO=C(CCC(CC(=O)Oc1ccccc1)C(=O)OCCCC(=O)Oc1ccccc1)OCCCC(=O)Oc1ccccc1
InChIInChI=1S/C33H34O10/c34-29(39-22-10-18-30(35)41-26-12-4-1-5-13-26)21-20-25(24-32(37)43-28-16-8-3-9-17-28)33(38)40-23-11-19-31(36)42-27-14-6-2-7-15-27/h1-9,12-17,25H,10-11,18-24H2
InChIKeyVFZDIBFBJMXTFY-UHFFFAOYSA-N
MW590.63 g/mol
LogP5.24
Rot. Bonds17

About 2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate

2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate (PubChem CID 153042578) has the molecular formula C33H34O10 and a molecular weight of 590.63 g/mol. Its IUPAC name is 2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate
PubChem CID153042578
Molecular FormulaC33H34O10
Molecular Weight590.63 g/mol
Exact Mass590.22
IUPAC Name2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate
SMILESO=C(CCC(CC(=O)Oc1ccccc1)C(=O)OCCCC(=O)Oc1ccccc1)OCCCC(=O)Oc1ccccc1
InChIInChI=1S/C33H34O10/c34-29(39-22-10-18-30(35)41-26-12-4-1-5-13-26)21-20-25(24-32(37)43-28-16-8-3-9-17-28)33(38)40-23-11-19-31(36)42-27-14-6-2-7-15-27/h1-9,12-17,25H,10-11,18-24H2
InChIKeyVFZDIBFBJMXTFY-UHFFFAOYSA-N
XLogP5.24
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of 2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate?
The IUPAC name of 2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate (CID 153042578) is 2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate?
The canonical SMILES for 2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate is O=C(CCC(CC(=O)Oc1ccccc1)C(=O)OCCCC(=O)Oc1ccccc1)OCCCC(=O)Oc1ccccc1.
What is the InChIKey of 2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate?
The InChIKey is VFZDIBFBJMXTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O10/c34-29(39-22-10-18-30(35)41-26-12-4-1-5-13-26)21-20-25(24-32(37)43-28-16-8-3-9-17-28)33(38)40-23-11-19-31(36)42-27-14-6-2-7-15-27/h1-9,12-17,25H,10-11,18-24H2.
What are the key properties of 2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate?
2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate has a molecular weight of 590.63 g/mol, XLogP of 5.24, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate is sourced from PubChem (CID 153042578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).