(9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate

C24H23NO5 — CID 170264716

IUPAC(9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate
SMILESCC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23NO5/c1-14(26)20-17-12-18-21(20)24(28)30-23(18)22(17)29-19(27)13-25(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18,20-23H,12-13H2,1H3
InChIKeyFPPWWXGAJOBYKJ-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.13
Rot. Bonds6

About (9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate

(9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate (PubChem CID 170264716) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate.

Molecular Properties

Compound Name(9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate
PubChem CID170264716
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name(9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate
SMILESCC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23NO5/c1-14(26)20-17-12-18-21(20)24(28)30-23(18)22(17)29-19(27)13-25(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18,20-23H,12-13H2,1H3
InChIKeyFPPWWXGAJOBYKJ-UHFFFAOYSA-N
XLogP3.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate?
The IUPAC name of (9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate (CID 170264716) is (9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate.
What is the SMILES notation for (9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate?
The canonical SMILES for (9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate is CC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CN(c1ccccc1)c1ccccc1.
What is the InChIKey of (9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate?
The InChIKey is FPPWWXGAJOBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-14(26)20-17-12-18-21(20)24(28)30-23(18)22(17)29-19(27)13-25(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18,20-23H,12-13H2,1H3.
What are the key properties of (9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate?
(9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate has a molecular weight of 405.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate is sourced from PubChem (CID 170264716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).