ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid

C21H22N3O3P — CID 139059162

IUPACethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid
SMILESCCOP(=O)(O)[C@H](Nc1ccc(/N=N/c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C21H22N3O3P/c1-2-27-28(25,26)21(17-9-5-3-6-10-17)22-18-13-15-20(16-14-18)24-23-19-11-7-4-8-12-19/h3-16,21-22H,2H2,1H3,(H,25,26)/b24-23+/t21-/m0/s1
InChIKeyVHBRKHRWJZPESZ-ZGBROZEESA-N
MW395.40 g/mol
LogP6.43
Rot. Bonds8

About ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid

ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid (PubChem CID 139059162) has the molecular formula C21H22N3O3P and a molecular weight of 395.40 g/mol. Its IUPAC name is ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid
PubChem CID139059162
Molecular FormulaC21H22N3O3P
Molecular Weight395.40 g/mol
Exact Mass395.14
IUPAC Nameethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid
SMILESCCOP(=O)(O)[C@H](Nc1ccc(/N=N/c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C21H22N3O3P/c1-2-27-28(25,26)21(17-9-5-3-6-10-17)22-18-13-15-20(16-14-18)24-23-19-11-7-4-8-12-19/h3-16,21-22H,2H2,1H3,(H,25,26)/b24-23+/t21-/m0/s1
InChIKeyVHBRKHRWJZPESZ-ZGBROZEESA-N
XLogP6.43
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.40
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate
CID 23696684
4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid
CID 71393489
N-[[diethoxy(methylidene)-λ5-phosphanyl]-phenylmethyl]aniline
CID 134831024
N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline
CID 5112991
[bromo(phenyl)methyl]-ethoxyphosphinic acid
CID 88730556
N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
CID 11862716
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline
CID 4299558
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline
CID 630631
[anilino-(4-ethoxyphenyl)methyl]-(3-hydroxybutan-2-yloxy)phosphinic acid
CID 22310127
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793

Frequently Asked Questions

What is the IUPAC name of ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid?
The IUPAC name of ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid (CID 139059162) is ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid.
What is the SMILES notation for ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid?
The canonical SMILES for ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid is CCOP(=O)(O)[C@H](Nc1ccc(/N=N/c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid?
The InChIKey is VHBRKHRWJZPESZ-ZGBROZEESA-N. The full InChI is InChI=1S/C21H22N3O3P/c1-2-27-28(25,26)21(17-9-5-3-6-10-17)22-18-13-15-20(16-14-18)24-23-19-11-7-4-8-12-19/h3-16,21-22H,2H2,1H3,(H,25,26)/b24-23+/t21-/m0/s1.
What are the key properties of ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid?
ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid has a molecular weight of 395.40 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid is sourced from PubChem (CID 139059162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).