3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide

C21H24NO2P — CID 15031760

IUPAC3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
SMILESCC(C)=C=C(c1ccccc1)P1(=O)OC(c2ccccc2)C(C)N1C
InChIInChI=1S/C21H24NO2P/c1-16(2)15-20(18-11-7-5-8-12-18)25(23)22(4)17(3)21(24-25)19-13-9-6-10-14-19/h5-14,17,21H,1-4H3
InChIKeyBPOMGMDTRYXISQ-UHFFFAOYSA-N
MW353.40 g/mol
LogP5.88
Rot. Bonds3

About 3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide

3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide (PubChem CID 15031760) has the molecular formula C21H24NO2P and a molecular weight of 353.40 g/mol. Its IUPAC name is 3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide.

Molecular Properties

Compound Name3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
PubChem CID15031760
Molecular FormulaC21H24NO2P
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
SMILESCC(C)=C=C(c1ccccc1)P1(=O)OC(c2ccccc2)C(C)N1C
InChIInChI=1S/C21H24NO2P/c1-16(2)15-20(18-11-7-5-8-12-18)25(23)22(4)17(3)21(24-25)19-13-9-6-10-14-19/h5-14,17,21H,1-4H3
InChIKeyBPOMGMDTRYXISQ-UHFFFAOYSA-N
XLogP5.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.40
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine
CID 13486073
3,4-Dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine
CID 616862
(2R,4R,5S)-2-Chloro-3,4-dimethyl-5-phenyl-1,3,2lambda~5~-oxazaphospholidine-2-thione
CID 13694873
Ephedrine, phosphate (ester), (+)-
CID 71292
Ephedrine, phosphate (ester), (-)-
CID 71293
(2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 11969812
Ephedrine phosphate
CID 71287
2-Allyl-3-isopropyl-4-methyl-5-phenyl-1,3,2-oxazaphospholidine 2-oxide
CID 500039
(5r)-2-Chloro-3-methyl-5-phenyl-1,3,2-oxazaphospholidine
CID 12097596
2-Chloro-3,4-dimethyl-5-phenyl-1,3,2-oxazaphospholane
CID 13239037
2-Fluoro-3,4-dimethyl-2,5-diphenyl-1-oxa-3-aza-2-boranuidacyclopentane
CID 495512
(2S,4S)-2-Chloro-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazasilolidine
CID 53470558

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide?
The IUPAC name of 3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide (CID 15031760) is 3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide.
What is the SMILES notation for 3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide?
The canonical SMILES for 3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide is CC(C)=C=C(c1ccccc1)P1(=O)OC(c2ccccc2)C(C)N1C.
What is the InChIKey of 3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide?
The InChIKey is BPOMGMDTRYXISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO2P/c1-16(2)15-20(18-11-7-5-8-12-18)25(23)22(4)17(3)21(24-25)19-13-9-6-10-14-19/h5-14,17,21H,1-4H3.
What are the key properties of 3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide?
3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide has a molecular weight of 353.40 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide is sourced from PubChem (CID 15031760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).