(Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid

C28H22NO4P — CID 6369570

IUPAC(Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22NO4P/c30-27(22-15-7-2-8-16-22)29-25(28(31)32)26(21-13-5-1-6-14-21)34(33,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,(H,29,30)(H,31,32)/b26-25-
InChIKeyXPTLDXHMFLLDOX-QPLCGJKRSA-N
MW467.46 g/mol
LogP4.88
Rot. Bonds7

About (Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid

(Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid (PubChem CID 6369570) has the molecular formula C28H22NO4P and a molecular weight of 467.46 g/mol. Its IUPAC name is (Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid
PubChem CID6369570
Molecular FormulaC28H22NO4P
Molecular Weight467.46 g/mol
Exact Mass467.13
IUPAC Name(Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22NO4P/c30-27(22-15-7-2-8-16-22)29-25(28(31)32)26(21-13-5-1-6-14-21)34(33,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,(H,29,30)(H,31,32)/b26-25-
InChIKeyXPTLDXHMFLLDOX-QPLCGJKRSA-N
XLogP4.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid (CID 6369570) is (Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid is O=C(O)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid?
The InChIKey is XPTLDXHMFLLDOX-QPLCGJKRSA-N. The full InChI is InChI=1S/C28H22NO4P/c30-27(22-15-7-2-8-16-22)29-25(28(31)32)26(21-13-5-1-6-14-21)34(33,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,(H,29,30)(H,31,32)/b26-25-.
What are the key properties of (Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid?
(Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid has a molecular weight of 467.46 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-3-diphenylphosphoryl-3-phenylprop-2-enoic acid is sourced from PubChem (CID 6369570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).