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

C24H22NO5P — CID 11863428

IUPAC(E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid
SMILESCCO[P@](=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+/t31-/m0/s1
InChIKeyXNZWRPASZQULOA-VDAXTLSASA-N
MW435.42 g/mol
LogP4.51
Rot. Bonds8

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

(E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid (PubChem CID 11863428) has the molecular formula C24H22NO5P and a molecular weight of 435.42 g/mol. Its IUPAC name is (E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid
PubChem CID11863428
Molecular FormulaC24H22NO5P
Molecular Weight435.42 g/mol
Exact Mass435.12
IUPAC Name(E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid
SMILESCCO[P@](=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+/t31-/m0/s1
InChIKeyXNZWRPASZQULOA-VDAXTLSASA-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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Related Compounds

(Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid
CID 2053046
N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide
CID 35453094
(Z)-2-[ethoxy(phenyl)phosphoryl]-1,3-diphenylprop-2-en-1-one
CID 5475891
N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide
CID 2308943
N-[(Z)-1-diethoxyphosphoryl-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6104632
[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]-phenylmethanone
CID 118237088
[ethoxy(phenyl)phosphoryl]-(2,4,5-trimethylphenyl)methanone
CID 171613029
N-[(1S)-1-[ethoxy(phenyl)phosphoryl]-2-phenylethyl]benzamide
CID 11784176
2-chloro-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide
CID 2305792
N-diethoxyphosphinothioylbenzamide
CID 131847254
(E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide
CID 11864836
2-[ethoxy(phenyl)phosphoryl]-1-phenylethanone
CID 929448

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid (CID 11863428) is (E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid is CCO[P@](=O)(/C(=C(/NC(=O)c1ccccc1)C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid?
The InChIKey is XNZWRPASZQULOA-VDAXTLSASA-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+/t31-/m0/s1.
What are the key properties of (E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid?
(E)-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 (E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid is sourced from PubChem (CID 11863428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).