(1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone

C28H29O2P — CID 13263475

IUPAC(1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1CP(=O)(c2ccccc2)C2CCCCC2C1c1ccccc1
InChIInChI=1S/C28H29O2P/c29-28(22-14-6-2-7-15-22)25-20-31(30,23-16-8-3-9-17-23)26-19-11-10-18-24(26)27(25)21-12-4-1-5-13-21/h1-9,12-17,24-27H,10-11,18-20H2
InChIKeyRVDDAMDWOOFJAU-UHFFFAOYSA-N
MW428.51 g/mol
LogP6.53
Rot. Bonds4

About (1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone

(1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone (PubChem CID 13263475) has the molecular formula C28H29O2P and a molecular weight of 428.51 g/mol. Its IUPAC name is (1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone
PubChem CID13263475
Molecular FormulaC28H29O2P
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Name(1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1CP(=O)(c2ccccc2)C2CCCCC2C1c1ccccc1
InChIInChI=1S/C28H29O2P/c29-28(22-14-6-2-7-15-22)25-20-31(30,23-16-8-3-9-17-23)26-19-11-10-18-24(26)27(25)21-12-4-1-5-13-21/h1-9,12-17,24-27H,10-11,18-20H2
InChIKeyRVDDAMDWOOFJAU-UHFFFAOYSA-N
XLogP6.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone?
The IUPAC name of (1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone (CID 13263475) is (1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone.
What is the SMILES notation for (1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone?
The canonical SMILES for (1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone is O=C(c1ccccc1)C1CP(=O)(c2ccccc2)C2CCCCC2C1c1ccccc1.
What is the InChIKey of (1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone?
The InChIKey is RVDDAMDWOOFJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29O2P/c29-28(22-14-6-2-7-15-22)25-20-31(30,23-16-8-3-9-17-23)26-19-11-10-18-24(26)27(25)21-12-4-1-5-13-21/h1-9,12-17,24-27H,10-11,18-20H2.
What are the key properties of (1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone?
(1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone has a molecular weight of 428.51 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-phosphinolin-3-yl)-phenylmethanone is sourced from PubChem (CID 13263475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).