diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate

C29H26O5 — CID 164853935

IUPACdiethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2oc3ccccc3c2C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H26O5/c1-3-32-27(30)29(28(31)33-4-2)18-24-25(22-12-8-9-13-23(22)34-24)26(29)21-16-14-20(15-17-21)19-10-6-5-7-11-19/h5-17,26H,3-4,18H2,1-2H3
InChIKeyVRHHHCIOIAAMLB-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.90
Rot. Bonds6

About diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate

diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate (PubChem CID 164853935) has the molecular formula C29H26O5 and a molecular weight of 454.52 g/mol. Its IUPAC name is diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate
PubChem CID164853935
Molecular FormulaC29H26O5
Molecular Weight454.52 g/mol
Exact Mass454.18
IUPAC Namediethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2oc3ccccc3c2C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H26O5/c1-3-32-27(30)29(28(31)33-4-2)18-24-25(22-12-8-9-13-23(22)34-24)26(29)21-16-14-20(15-17-21)19-10-6-5-7-11-19/h5-17,26H,3-4,18H2,1-2H3
InChIKeyVRHHHCIOIAAMLB-UHFFFAOYSA-N
XLogP5.90
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate?
The IUPAC name of diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate (CID 164853935) is diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2oc3ccccc3c2C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate?
The InChIKey is VRHHHCIOIAAMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O5/c1-3-32-27(30)29(28(31)33-4-2)18-24-25(22-12-8-9-13-23(22)34-24)26(29)21-16-14-20(15-17-21)19-10-6-5-7-11-19/h5-17,26H,3-4,18H2,1-2H3.
What are the key properties of diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate?
diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate has a molecular weight of 454.52 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate is sourced from PubChem (CID 164853935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).