1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate

C26H24O4 — CID 3137244

IUPAC1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)OCc2ccccc2)C1c1ccccc1
InChIInChI=1S/C26H24O4/c1-29-25(27)23-21(19-13-7-3-8-14-19)24(22(23)20-15-9-4-10-16-20)26(28)30-17-18-11-5-2-6-12-18/h2-16,21-24H,17H2,1H3
InChIKeyXGDIQUYLBYNUFA-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.72
Rot. Bonds6

About 1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate (PubChem CID 3137244) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
PubChem CID3137244
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)OCc2ccccc2)C1c1ccccc1
InChIInChI=1S/C26H24O4/c1-29-25(27)23-21(19-13-7-3-8-14-19)24(22(23)20-15-9-4-10-16-20)26(28)30-17-18-11-5-2-6-12-18/h2-16,21-24H,17H2,1H3
InChIKeyXGDIQUYLBYNUFA-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate (CID 3137244) is 1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)OCc2ccccc2)C1c1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate?
The InChIKey is XGDIQUYLBYNUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4/c1-29-25(27)23-21(19-13-7-3-8-14-19)24(22(23)20-15-9-4-10-16-20)26(28)30-17-18-11-5-2-6-12-18/h2-16,21-24H,17H2,1H3.
What are the key properties of 1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate has a molecular weight of 400.47 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 3137244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).