[3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid

C17H19N2O6P — CID 143340366

IUPAC[3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(N)cc(OCP(=O)(O)O)cc2C#N)ccc1O
InChIInChI=1S/C17H19N2O6P/c1-10(2)14-6-12(3-4-16(14)20)25-17-11(8-18)5-13(7-15(17)19)24-9-26(21,22)23/h3-7,10,20H,9,19H2,1-2H3,(H2,21,22,23)
InChIKeyPNBXZXLQGZNNGG-UHFFFAOYSA-N
MW378.32 g/mol
LogP3.28
Rot. Bonds6

About [3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid

[3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid (PubChem CID 143340366) has the molecular formula C17H19N2O6P and a molecular weight of 378.32 g/mol. Its IUPAC name is [3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
PubChem CID143340366
Molecular FormulaC17H19N2O6P
Molecular Weight378.32 g/mol
Exact Mass378.10
IUPAC Name[3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(N)cc(OCP(=O)(O)O)cc2C#N)ccc1O
InChIInChI=1S/C17H19N2O6P/c1-10(2)14-6-12(3-4-16(14)20)25-17-11(8-18)5-13(7-15(17)19)24-9-26(21,22)23/h3-7,10,20H,9,19H2,1-2H3,(H2,21,22,23)
InChIKeyPNBXZXLQGZNNGG-UHFFFAOYSA-N
XLogP3.28
TPSA146.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 88964611
CID 88964611
[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid
CID 129066882
[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid
CID 143340199
ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid
CID 143340233
3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid
CID 66642742
[3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
CID 141114258
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-1-benzofuran-2-yl]-methylphosphinic acid
CID 129060865
2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
CID 115499738
[difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid
CID 129060864
2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid
CID 70972378

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid?
The IUPAC name of [3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid (CID 143340366) is [3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid.
What is the SMILES notation for [3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid?
The canonical SMILES for [3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid is CC(C)c1cc(Oc2c(N)cc(OCP(=O)(O)O)cc2C#N)ccc1O.
What is the InChIKey of [3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid?
The InChIKey is PNBXZXLQGZNNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2O6P/c1-10(2)14-6-12(3-4-16(14)20)25-17-11(8-18)5-13(7-15(17)19)24-9-26(21,22)23/h3-7,10,20H,9,19H2,1-2H3,(H2,21,22,23).
What are the key properties of [3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid?
[3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid has a molecular weight of 378.32 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid is sourced from PubChem (CID 143340366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).