(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate

C35H44O7 — CID 66848959

IUPAC(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(=O)c2ccc(C(=O)c3ccccc3)cc2)OC1=O
InChIInChI=1S/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29(36)31-33(38)30(42-35(31)40)25-41-34(39)28-23-21-27(22-24-28)32(37)26-18-15-14-16-19-26/h14-16,18-19,21-24,30,38H,2-13,17,20,25H2,1H3
InChIKeyILUYPGUSRNYQOT-UHFFFAOYSA-N
MW576.73 g/mol
LogP7.86
Rot. Bonds20

About (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate

(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate (PubChem CID 66848959) has the molecular formula C35H44O7 and a molecular weight of 576.73 g/mol. Its IUPAC name is (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate.

Molecular Properties

Compound Name(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate
PubChem CID66848959
Molecular FormulaC35H44O7
Molecular Weight576.73 g/mol
Exact Mass576.31
IUPAC Name(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(=O)c2ccc(C(=O)c3ccccc3)cc2)OC1=O
InChIInChI=1S/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29(36)31-33(38)30(42-35(31)40)25-41-34(39)28-23-21-27(22-24-28)32(37)26-18-15-14-16-19-26/h14-16,18-19,21-24,30,38H,2-13,17,20,25H2,1H3
InChIKeyILUYPGUSRNYQOT-UHFFFAOYSA-N
XLogP7.86
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate?
The IUPAC name of (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate (CID 66848959) is (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate.
What is the SMILES notation for (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate?
The canonical SMILES for (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate is CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(=O)c2ccc(C(=O)c3ccccc3)cc2)OC1=O.
What is the InChIKey of (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate?
The InChIKey is ILUYPGUSRNYQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29(36)31-33(38)30(42-35(31)40)25-41-34(39)28-23-21-27(22-24-28)32(37)26-18-15-14-16-19-26/h14-16,18-19,21-24,30,38H,2-13,17,20,25H2,1H3.
What are the key properties of (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate?
(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate has a molecular weight of 576.73 g/mol, XLogP of 7.86, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate is sourced from PubChem (CID 66848959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).