lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate

C28H25LiNO3P — CID 101070218

IUPAClithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate
SMILESCOC(=O)N=P(c1ccccc1)(c1ccccc1)C(c1ccccc1)C([O-])c1ccccc1.[Li+]
InChIInChI=1S/C28H25NO3P.Li/c1-32-28(31)29-33(24-18-10-4-11-19-24,25-20-12-5-13-21-25)27(23-16-8-3-9-17-23)26(30)22-14-6-2-7-15-22;/h2-21,26-27H,1H3;/q-1;+1
InChIKeyIYBKQMQUJBMEOL-UHFFFAOYSA-N
MW461.43 g/mol
LogP2.45
Rot. Bonds6

About lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate

lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate (PubChem CID 101070218) has the molecular formula C28H25LiNO3P and a molecular weight of 461.43 g/mol. Its IUPAC name is lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate.

Molecular Properties

Compound Namelithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate
PubChem CID101070218
Molecular FormulaC28H25LiNO3P
Molecular Weight461.43 g/mol
Exact Mass461.17
IUPAC Namelithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate
SMILESCOC(=O)N=P(c1ccccc1)(c1ccccc1)C(c1ccccc1)C([O-])c1ccccc1.[Li+]
InChIInChI=1S/C28H25NO3P.Li/c1-32-28(31)29-33(24-18-10-4-11-19-24,25-20-12-5-13-21-25)27(23-16-8-3-9-17-23)26(30)22-14-6-2-7-15-22;/h2-21,26-27H,1H3;/q-1;+1
InChIKeyIYBKQMQUJBMEOL-UHFFFAOYSA-N
XLogP2.45
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-diphenyl-λ5-phosphanylidene]carbamate
CID 101093599
dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate
CID 101093596
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868
methyl 2-oxo-5,5-diphenylpentanoate
CID 18371006
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 3-diphenylphosphoryl-3-phenylpropanoate
CID 139256756
methyl (3R)-3-diphenylphosphoryl-3-phenylpropanoate
CID 102493910
(2R)-2-methoxy-N-[(2S,3R)-3-phenylbutan-2-yl]propanamide
CID 96522716
dimethyl 2-phenylpropanedioate;ethane
CID 91499304

Frequently Asked Questions

What is the IUPAC name of lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate?
The IUPAC name of lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate (CID 101070218) is lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate.
What is the SMILES notation for lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate?
The canonical SMILES for lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate is COC(=O)N=P(c1ccccc1)(c1ccccc1)C(c1ccccc1)C([O-])c1ccccc1.[Li+].
What is the InChIKey of lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate?
The InChIKey is IYBKQMQUJBMEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3P.Li/c1-32-28(31)29-33(24-18-10-4-11-19-24,25-20-12-5-13-21-25)27(23-16-8-3-9-17-23)26(30)22-14-6-2-7-15-22;/h2-21,26-27H,1H3;/q-1;+1.
What are the key properties of lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate?
lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate has a molecular weight of 461.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate is sourced from PubChem (CID 101070218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).