3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide

C29H27NO4 — CID 70068704

IUPAC3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide
SMILESNC(=O)c1cccc(C(C2=C(O)C(Cc3ccccc3)(Cc3ccccc3)OC2=O)C2CC2)c1
InChIInChI=1S/C29H27NO4/c30-27(32)23-13-7-12-22(16-23)24(21-14-15-21)25-26(31)29(34-28(25)33,17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-13,16,21,24,31H,14-15,17-18H2,(H2,30,32)
InChIKeyRQSIRZFLGSXECX-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.87
Rot. Bonds8

About 3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide

3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide (PubChem CID 70068704) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide
PubChem CID70068704
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide
SMILESNC(=O)c1cccc(C(C2=C(O)C(Cc3ccccc3)(Cc3ccccc3)OC2=O)C2CC2)c1
InChIInChI=1S/C29H27NO4/c30-27(32)23-13-7-12-22(16-23)24(21-14-15-21)25-26(31)29(34-28(25)33,17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-13,16,21,24,31H,14-15,17-18H2,(H2,30,32)
InChIKeyRQSIRZFLGSXECX-UHFFFAOYSA-N
XLogP4.87
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide?
The IUPAC name of 3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide (CID 70068704) is 3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide.
What is the SMILES notation for 3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide?
The canonical SMILES for 3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide is NC(=O)c1cccc(C(C2=C(O)C(Cc3ccccc3)(Cc3ccccc3)OC2=O)C2CC2)c1.
What is the InChIKey of 3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide?
The InChIKey is RQSIRZFLGSXECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c30-27(32)23-13-7-12-22(16-23)24(21-14-15-21)25-26(31)29(34-28(25)33,17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-13,16,21,24,31H,14-15,17-18H2,(H2,30,32).
What are the key properties of 3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide?
3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide has a molecular weight of 453.54 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide is sourced from PubChem (CID 70068704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).