3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol

C17H21N2O3P — CID 167457279

IUPAC3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol
SMILESCC(C)c1c(O)cc(/C=C/c2ccccc2)cc1OP(N)(N)=O
InChIInChI=1S/C17H21N2O3P/c1-12(2)17-15(20)10-14(11-16(17)22-23(18,19)21)9-8-13-6-4-3-5-7-13/h3-12,20H,1-2H3,(H4,18,19,21)/b9-8+
InChIKeyPEQSXNXWAKFBGZ-CMDGGOBGSA-N
MW332.34 g/mol
LogP4.09
Rot. Bonds5

About 3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol

3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol (PubChem CID 167457279) has the molecular formula C17H21N2O3P and a molecular weight of 332.34 g/mol. Its IUPAC name is 3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol.

Molecular Properties

Compound Name3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol
PubChem CID167457279
Molecular FormulaC17H21N2O3P
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol
SMILESCC(C)c1c(O)cc(/C=C/c2ccccc2)cc1OP(N)(N)=O
InChIInChI=1S/C17H21N2O3P/c1-12(2)17-15(20)10-14(11-16(17)22-23(18,19)21)9-8-13-6-4-3-5-7-13/h3-12,20H,1-2H3,(H4,18,19,21)/b9-8+
InChIKeyPEQSXNXWAKFBGZ-CMDGGOBGSA-N
XLogP4.09
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-[(E)-2-phenylethenyl]-2-propan-2-ylbenzene-1,3-diol
CID 176681357
[3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate
CID 171323387
3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol
CID 167457311
5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol
CID 71488581
3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid
CID 167457301
2-propan-2-yl-5-(2-pyridin-2-ylethenyl)benzene-1,3-diol;hydrochloride
CID 68799721
[3-methoxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenyl] dihydrogen phosphite
CID 167457273
2-methyl-5-(2-phenylethenyl)benzene-1,3-diol
CID 68629496
2-(3-methylbut-1-enyl)-5-(2-phenylethenyl)benzene-1,3-diol
CID 74402961
5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol
CID 71488584
5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid
CID 167457274
2-(2-phenylethenyl)phenol;phosphoric acid
CID 67814298

Frequently Asked Questions

What is the IUPAC name of 3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol?
The IUPAC name of 3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol (CID 167457279) is 3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol.
What is the SMILES notation for 3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol?
The canonical SMILES for 3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol is CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1OP(N)(N)=O.
What is the InChIKey of 3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol?
The InChIKey is PEQSXNXWAKFBGZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H21N2O3P/c1-12(2)17-15(20)10-14(11-16(17)22-23(18,19)21)9-8-13-6-4-3-5-7-13/h3-12,20H,1-2H3,(H4,18,19,21)/b9-8+.
What are the key properties of 3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol?
3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol has a molecular weight of 332.34 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol is sourced from PubChem (CID 167457279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).