(Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid

C24H22NO5P — CID 2053046

IUPAC(Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid
SMILESCCOP(=O)(/C(=C(\NC(=O)c1ccccc1)C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22NO5P/c1-2-30-31(29,20-16-10-5-11-17-20)22(18-12-6-3-7-13-18)21(24(27)28)25-23(26)19-14-8-4-9-15-19/h3-17H,2H2,1H3,(H,25,26)(H,27,28)/b22-21-
InChIKeyXNZWRPASZQULOA-DQRAZIAOSA-N
MW435.42 g/mol
LogP4.51
Rot. Bonds8

About (Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid

(Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid (PubChem CID 2053046) has the molecular formula C24H22NO5P and a molecular weight of 435.42 g/mol. Its IUPAC name is (Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid
PubChem CID2053046
Molecular FormulaC24H22NO5P
Molecular Weight435.42 g/mol
Exact Mass435.12
IUPAC Name(Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid
SMILESCCOP(=O)(/C(=C(\NC(=O)c1ccccc1)C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22NO5P/c1-2-30-31(29,20-16-10-5-11-17-20)22(18-12-6-3-7-13-18)21(24(27)28)25-23(26)19-14-8-4-9-15-19/h3-17H,2H2,1H3,(H,25,26)(H,27,28)/b22-21-
InChIKeyXNZWRPASZQULOA-DQRAZIAOSA-N
XLogP4.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid (CID 2053046) is (Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid is CCOP(=O)(/C(=C(\NC(=O)c1ccccc1)C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid?
The InChIKey is XNZWRPASZQULOA-DQRAZIAOSA-N. The full InChI is InChI=1S/C24H22NO5P/c1-2-30-31(29,20-16-10-5-11-17-20)22(18-12-6-3-7-13-18)21(24(27)28)25-23(26)19-14-8-4-9-15-19/h3-17H,2H2,1H3,(H,25,26)(H,27,28)/b22-21-.
What are the key properties of (Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid?
(Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid has a molecular weight of 435.42 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid is sourced from PubChem (CID 2053046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).