(E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid

C28H32NO5P — CID 46180209

IUPAC(E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid
SMILESCCOP(=O)(OCC)C(c1ccccc1)N(Cc1ccccc1)C(/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C28H32NO5P/c1-3-33-35(32,34-4-2)27(25-18-12-7-13-19-25)29(22-24-16-10-6-11-17-24)26(28(30)31)21-20-23-14-8-5-9-15-23/h5-21,26-27H,3-4,22H2,1-2H3,(H,30,31)/b21-20+
InChIKeyIPWNUQOGQIVMEL-QZQOTICOSA-N
MW493.54 g/mol
LogP6.62
Rot. Bonds13

About (E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid

(E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid (PubChem CID 46180209) has the molecular formula C28H32NO5P and a molecular weight of 493.54 g/mol. Its IUPAC name is (E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid
PubChem CID46180209
Molecular FormulaC28H32NO5P
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Name(E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid
SMILESCCOP(=O)(OCC)C(c1ccccc1)N(Cc1ccccc1)C(/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C28H32NO5P/c1-3-33-35(32,34-4-2)27(25-18-12-7-13-19-25)29(22-24-16-10-6-11-17-24)26(28(30)31)21-20-23-14-8-5-9-15-23/h5-21,26-27H,3-4,22H2,1-2H3,(H,30,31)/b21-20+
InChIKeyIPWNUQOGQIVMEL-QZQOTICOSA-N
XLogP6.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 71366492
(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 12543687
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986
[(E)-1-diethoxyphosphoryl-3-phenylprop-2-enyl]-trimethylsilane
CID 10568157
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
(3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide
CID 101089814
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate
CID 10713093
ethyl (E,2S)-2-diethoxyphosphoryl-5-phenylpent-4-enoate
CID 129408619
4-[(E)-1-diethoxyphosphoryl-3-phenylprop-2-enyl]morpholine
CID 11198557
bis(diethoxyphosphoryl)methylbenzene
CID 11132243

Frequently Asked Questions

What is the IUPAC name of (E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid?
The IUPAC name of (E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid (CID 46180209) is (E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid.
What is the SMILES notation for (E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid?
The canonical SMILES for (E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid is CCOP(=O)(OCC)C(c1ccccc1)N(Cc1ccccc1)C(/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid?
The InChIKey is IPWNUQOGQIVMEL-QZQOTICOSA-N. The full InChI is InChI=1S/C28H32NO5P/c1-3-33-35(32,34-4-2)27(25-18-12-7-13-19-25)29(22-24-16-10-6-11-17-24)26(28(30)31)21-20-23-14-8-5-9-15-23/h5-21,26-27H,3-4,22H2,1-2H3,(H,30,31)/b21-20+.
What are the key properties of (E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid?
(E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid has a molecular weight of 493.54 g/mol, XLogP of 6.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid is sourced from PubChem (CID 46180209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).