benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate

C32H24O4 — CID 132510785

IUPACbenzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate
SMILESO=C(OCc1ccccc1)C1=CCC(c2ccc(-c3ccccc3)cc2)C12C(=O)Oc1ccccc12
InChIInChI=1S/C32H24O4/c33-30(35-21-22-9-3-1-4-10-22)28-20-19-26(32(28)27-13-7-8-14-29(27)36-31(32)34)25-17-15-24(16-18-25)23-11-5-2-6-12-23/h1-18,20,26H,19,21H2
InChIKeyBVQRMMCWBUYOAZ-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.37
Rot. Bonds5

About benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate

benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate (PubChem CID 132510785) has the molecular formula C32H24O4 and a molecular weight of 472.54 g/mol. Its IUPAC name is benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate
PubChem CID132510785
Molecular FormulaC32H24O4
Molecular Weight472.54 g/mol
Exact Mass472.17
IUPAC Namebenzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate
SMILESO=C(OCc1ccccc1)C1=CCC(c2ccc(-c3ccccc3)cc2)C12C(=O)Oc1ccccc12
InChIInChI=1S/C32H24O4/c33-30(35-21-22-9-3-1-4-10-22)28-20-19-26(32(28)27-13-7-8-14-29(27)36-31(32)34)25-17-15-24(16-18-25)23-11-5-2-6-12-23/h1-18,20,26H,19,21H2
InChIKeyBVQRMMCWBUYOAZ-UHFFFAOYSA-N
XLogP6.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate?
The IUPAC name of benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate (CID 132510785) is benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate.
What is the SMILES notation for benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate?
The canonical SMILES for benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate is O=C(OCc1ccccc1)C1=CCC(c2ccc(-c3ccccc3)cc2)C12C(=O)Oc1ccccc12.
What is the InChIKey of benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate?
The InChIKey is BVQRMMCWBUYOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O4/c33-30(35-21-22-9-3-1-4-10-22)28-20-19-26(32(28)27-13-7-8-14-29(27)36-31(32)34)25-17-15-24(16-18-25)23-11-5-2-6-12-23/h1-18,20,26H,19,21H2.
What are the key properties of benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate?
benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-4'-(4-phenylphenyl)spiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate is sourced from PubChem (CID 132510785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).