methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate

C35H33NO2P2 — CID 101232449

IUPACmethyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(C(NCCP(c2ccccc2)c2ccccc2)P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H33NO2P2/c1-38-35(37)29-24-22-28(23-25-29)34(40(32-18-10-4-11-19-32)33-20-12-5-13-21-33)36-26-27-39(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h2-25,34,36H,26-27H2,1H3
InChIKeyFAOVCRIHMPPUIZ-UHFFFAOYSA-N
MW561.60 g/mol
LogP6.33
Rot. Bonds11

About methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate

methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate (PubChem CID 101232449) has the molecular formula C35H33NO2P2 and a molecular weight of 561.60 g/mol. Its IUPAC name is methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate
PubChem CID101232449
Molecular FormulaC35H33NO2P2
Molecular Weight561.60 g/mol
Exact Mass561.20
IUPAC Namemethyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(C(NCCP(c2ccccc2)c2ccccc2)P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H33NO2P2/c1-38-35(37)29-24-22-28(23-25-29)34(40(32-18-10-4-11-19-32)33-20-12-5-13-21-33)36-26-27-39(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h2-25,34,36H,26-27H2,1H3
InChIKeyFAOVCRIHMPPUIZ-UHFFFAOYSA-N
XLogP6.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate
CID 11477229
chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol
CID 157079435
methyl 4-[[chloro(phenyl)phosphanyl]methyl]benzoate
CID 59729444
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
methyl 4-[cyclopropyl(phenyl)methyl]benzoate
CID 164671070
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[(1S)-1-(propylamino)ethyl]benzoate
CID 142387004
3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium
CID 176907747
ethane;methoxymethane;methyl benzoate
CID 90999424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate?
The IUPAC name of methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate (CID 101232449) is methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate is COC(=O)c1ccc(C(NCCP(c2ccccc2)c2ccccc2)P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate?
The InChIKey is FAOVCRIHMPPUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO2P2/c1-38-35(37)29-24-22-28(23-25-29)34(40(32-18-10-4-11-19-32)33-20-12-5-13-21-33)36-26-27-39(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h2-25,34,36H,26-27H2,1H3.
What are the key properties of methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate?
methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate has a molecular weight of 561.60 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate is sourced from PubChem (CID 101232449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).