(1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate

C24H25NO4 — CID 170908599

IUPAC(1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate
SMILESO=C(CCN1CCCCC1)OCC1(c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25NO4/c26-21(13-16-25-14-7-2-8-15-25)29-17-24(18-9-3-1-4-10-18)22(27)19-11-5-6-12-20(19)23(24)28/h1,3-6,9-12H,2,7-8,13-17H2
InChIKeyPTEJUUUJYNLHOY-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.42
Rot. Bonds6

About (1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate

(1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate (PubChem CID 170908599) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name(1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate
PubChem CID170908599
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate
SMILESO=C(CCN1CCCCC1)OCC1(c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25NO4/c26-21(13-16-25-14-7-2-8-15-25)29-17-24(18-9-3-1-4-10-18)22(27)19-11-5-6-12-20(19)23(24)28/h1,3-6,9-12H,2,7-8,13-17H2
InChIKeyPTEJUUUJYNLHOY-UHFFFAOYSA-N
XLogP3.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate?
The IUPAC name of (1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate (CID 170908599) is (1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate.
What is the SMILES notation for (1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate?
The canonical SMILES for (1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate is O=C(CCN1CCCCC1)OCC1(c2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate?
The InChIKey is PTEJUUUJYNLHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c26-21(13-16-25-14-7-2-8-15-25)29-17-24(18-9-3-1-4-10-18)22(27)19-11-5-6-12-20(19)23(24)28/h1,3-6,9-12H,2,7-8,13-17H2.
What are the key properties of (1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate?
(1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate has a molecular weight of 391.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-2-phenylinden-2-yl)methyl 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 170908599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).