3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole

C31H30Cl3NO7P2 — CID 15372579

IUPAC3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole
SMILESCCOP(=O)(OCC)C1(C(Cl)(Cl)Cl)N=C(c2ccccc2)OP1(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C31H30Cl3NO7P2/c1-3-37-43(36,38-4-2)31(30(32,33)34)35-29(25-17-9-5-10-18-25)42-44(31,39-26-19-11-6-12-20-26,40-27-21-13-7-14-22-27)41-28-23-15-8-16-24-28/h5-24H,3-4H2,1-2H3
InChIKeyNYXYVFVDKJOCQK-UHFFFAOYSA-N
MW696.89 g/mol
LogP10.20
Rot. Bonds12

About 3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole

3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole (PubChem CID 15372579) has the molecular formula C31H30Cl3NO7P2 and a molecular weight of 696.89 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole.

Molecular Properties

Compound Name3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole
PubChem CID15372579
Molecular FormulaC31H30Cl3NO7P2
Molecular Weight696.89 g/mol
Exact Mass695.06
IUPAC Name3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole
SMILESCCOP(=O)(OCC)C1(C(Cl)(Cl)Cl)N=C(c2ccccc2)OP1(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C31H30Cl3NO7P2/c1-3-37-43(36,38-4-2)31(30(32,33)34)35-29(25-17-9-5-10-18-25)42-44(31,39-26-19-11-6-12-20-26,40-27-21-13-7-14-22-27)41-28-23-15-8-16-24-28/h5-24H,3-4H2,1-2H3
InChIKeyNYXYVFVDKJOCQK-UHFFFAOYSA-N
XLogP10.20
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.89
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole
CID 12689509
5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 101435527
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
2,2,2-trichloro-1-[ethoxy(phenyl)phosphoryl]ethanol
CID 46220815
[chloromethyl(ethoxy)phosphoryl]oxybenzene
CID 71429135
4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one
CID 122222427
[ethoxy(phenyl)phosphoryl]oxybenzene
CID 12735424
(2,2-dichloro-2-diethoxyphosphorylethyl)benzene
CID 11141450
phenyl 2-diethoxyphosphoryl-2-fluoroacetate
CID 10979130
2,5-bis(diethoxyphosphoryl)-3,6-diphenyl-2,5-dihydropyrazine
CID 102245838
1-[ethoxy(phenyl)phosphoryl]-4-phenylbenzene
CID 162415122
2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde
CID 11162104

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole?
The IUPAC name of 3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole (CID 15372579) is 3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole.
What is the SMILES notation for 3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole?
The canonical SMILES for 3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole is CCOP(=O)(OCC)C1(C(Cl)(Cl)Cl)N=C(c2ccccc2)OP1(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole?
The InChIKey is NYXYVFVDKJOCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl3NO7P2/c1-3-37-43(36,38-4-2)31(30(32,33)34)35-29(25-17-9-5-10-18-25)42-44(31,39-26-19-11-6-12-20-26,40-27-21-13-7-14-22-27)41-28-23-15-8-16-24-28/h5-24H,3-4H2,1-2H3.
What are the key properties of 3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole?
3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole has a molecular weight of 696.89 g/mol, XLogP of 10.20, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole is sourced from PubChem (CID 15372579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).