ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate

C23H30NO5P — CID 11102075

IUPACethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate
SMILESCCOC(=O)CCC(N=C(c1ccccc1)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C23H30NO5P/c1-4-27-22(25)18-17-21(30(26,28-5-2)29-6-3)24-23(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21H,4-6,17-18H2,1-3H3
InChIKeyYJZFTSZEXPIXHF-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.46
Rot. Bonds12

About ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate

ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate (PubChem CID 11102075) has the molecular formula C23H30NO5P and a molecular weight of 431.47 g/mol. Its IUPAC name is ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate.

Molecular Properties

Compound Nameethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate
PubChem CID11102075
Molecular FormulaC23H30NO5P
Molecular Weight431.47 g/mol
Exact Mass431.19
IUPAC Nameethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate
SMILESCCOC(=O)CCC(N=C(c1ccccc1)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C23H30NO5P/c1-4-27-22(25)18-17-21(30(26,28-5-2)29-6-3)24-23(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21H,4-6,17-18H2,1-3H3
InChIKeyYJZFTSZEXPIXHF-UHFFFAOYSA-N
XLogP5.46
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine
CID 101160182
(2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile
CID 53349146
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate
CID 122216670
N-[cyclohexyl(diethoxyphosphoryl)methyl]-1,1-diphenylmethanimine
CID 11058740
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
ethyl 3-[ethoxy(phenyl)phosphoryl]propanoate
CID 19708049
1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate
CID 123854557
ethyl (4S)-4-amino-5-phenylpentanoate
CID 46237823
[(1R)-1-diethoxyphosphorylethyl] benzoate
CID 101479504
(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
CID 11850559
ethyl 4-phenyl-4-phosphorosobutanoate
CID 174776094

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate?
The IUPAC name of ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate (CID 11102075) is ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate.
What is the SMILES notation for ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate?
The canonical SMILES for ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate is CCOC(=O)CCC(N=C(c1ccccc1)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate?
The InChIKey is YJZFTSZEXPIXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30NO5P/c1-4-27-22(25)18-17-21(30(26,28-5-2)29-6-3)24-23(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21H,4-6,17-18H2,1-3H3.
What are the key properties of ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate?
ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate has a molecular weight of 431.47 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate is sourced from PubChem (CID 11102075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).