3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione

C35H29NO4P2 — CID 170695122

IUPAC3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C(P(=O)(c3ccccc3)c3ccccc3)C(P(=O)(c3ccccc3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C35H29NO4P2/c1-26-22-24-27(25-23-26)36-34(37)32(41(39,28-14-6-2-7-15-28)29-16-8-3-9-17-29)33(35(36)38)42(40,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-25,32-33H,1H3
InChIKeyUMEDOAFNKNUEGU-UHFFFAOYSA-N
MW589.57 g/mol
LogP5.63
Rot. Bonds7

About 3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione

3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 170695122) has the molecular formula C35H29NO4P2 and a molecular weight of 589.57 g/mol. Its IUPAC name is 3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID170695122
Molecular FormulaC35H29NO4P2
Molecular Weight589.57 g/mol
Exact Mass589.16
IUPAC Name3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C(P(=O)(c3ccccc3)c3ccccc3)C(P(=O)(c3ccccc3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C35H29NO4P2/c1-26-22-24-27(25-23-26)36-34(37)32(41(39,28-14-6-2-7-15-28)29-16-8-3-9-17-29)33(35(36)38)42(40,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-25,32-33H,1H3
InChIKeyUMEDOAFNKNUEGU-UHFFFAOYSA-N
XLogP5.63
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 55.63
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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Related Compounds

3-methyl-1-(4-methylphenyl)-4-(triphenyl-λ5-phosphanylidene)pyrrolidine-2,5-dione
CID 101071045
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
2-diphenylphosphoryl-5-methyl-1-(4-methylphenyl)pyrrolidine
CID 164683445
(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100139
(1R,5R)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100138
(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 163169901
(3aR,4R,7R,7aR)-2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99724475
(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6951465
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
(3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 102063324
(3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126091167
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 170695122) is 3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C(P(=O)(c3ccccc3)c3ccccc3)C(P(=O)(c3ccccc3)c3ccccc3)C2=O)cc1.
What is the InChIKey of 3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is UMEDOAFNKNUEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO4P2/c1-26-22-24-27(25-23-26)36-34(37)32(41(39,28-14-6-2-7-15-28)29-16-8-3-9-17-29)33(35(36)38)42(40,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-25,32-33H,1H3.
What are the key properties of 3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 589.57 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 170695122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).