3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate

C27H28O4 — CID 174949009

IUPAC3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate
SMILESCC(C)CCOC(=O)C(C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O4/c1-21(2)18-19-30-25(28)27(23-14-8-4-9-15-23,24-16-10-5-11-17-24)26(29)31-20-22-12-6-3-7-13-22/h3-17,21H,18-20H2,1-2H3
InChIKeyYAAFXQUOKINUCJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.31
Rot. Bonds9

About 3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate

3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate (PubChem CID 174949009) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate
PubChem CID174949009
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate
SMILESCC(C)CCOC(=O)C(C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O4/c1-21(2)18-19-30-25(28)27(23-14-8-4-9-15-23,24-16-10-5-11-17-24)26(29)31-20-22-12-6-3-7-13-22/h3-17,21H,18-20H2,1-2H3
InChIKeyYAAFXQUOKINUCJ-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
CID 175174743
3-methylbutyl 2-phenylacetate
CID 7600
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 3-hydroxybutyl carbonate
CID 15121666
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl 5-methyl-2-oxohexanoate
CID 18370146
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate?
The IUPAC name of 3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate (CID 174949009) is 3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate is CC(C)CCOC(=O)C(C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate?
The InChIKey is YAAFXQUOKINUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-21(2)18-19-30-25(28)27(23-14-8-4-9-15-23,24-16-10-5-11-17-24)26(29)31-20-22-12-6-3-7-13-22/h3-17,21H,18-20H2,1-2H3.
What are the key properties of 3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate?
3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate has a molecular weight of 416.52 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate is sourced from PubChem (CID 174949009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).