3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione

C27H28N3O4P — CID 134272265

IUPAC3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione
SMILESCOc1ccc(N2CCCN(c3ccc(C)cc3)P2(=O)C2CC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H28N3O4P/c1-20-9-11-21(12-10-20)28-17-6-18-29(22-13-15-24(34-2)16-14-22)35(28,33)25-19-26(31)30(27(25)32)23-7-4-3-5-8-23/h3-5,7-16,25H,6,17-19H2,1-2H3
InChIKeyCKYVNXCPAIALFO-UHFFFAOYSA-N
MW489.51 g/mol
LogP5.25
Rot. Bonds5

About 3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione

3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 134272265) has the molecular formula C27H28N3O4P and a molecular weight of 489.51 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione
PubChem CID134272265
Molecular FormulaC27H28N3O4P
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC Name3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione
SMILESCOc1ccc(N2CCCN(c3ccc(C)cc3)P2(=O)C2CC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H28N3O4P/c1-20-9-11-21(12-10-20)28-17-6-18-29(22-13-15-24(34-2)16-14-22)35(28,33)25-19-26(31)30(27(25)32)23-7-4-3-5-8-23/h3-5,7-16,25H,6,17-19H2,1-2H3
InChIKeyCKYVNXCPAIALFO-UHFFFAOYSA-N
XLogP5.25
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione (CID 134272265) is 3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione is COc1ccc(N2CCCN(c3ccc(C)cc3)P2(=O)C2CC(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is CKYVNXCPAIALFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N3O4P/c1-20-9-11-21(12-10-20)28-17-6-18-29(22-13-15-24(34-2)16-14-22)35(28,33)25-19-26(31)30(27(25)32)23-7-4-3-5-8-23/h3-5,7-16,25H,6,17-19H2,1-2H3.
What are the key properties of 3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione?
3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 489.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 134272265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).