[[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid

C14H14NO6P — CID 22673791

IUPAC[[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=CC(C(=O)Cc2ccc(O)cc2)C(NP(=O)(O)O)=C1
InChIInChI=1S/C14H14NO6P/c16-10-3-1-9(2-4-10)7-14(18)12-6-5-11(17)8-13(12)15-22(19,20)21/h1-6,8,12,16H,7H2,(H3,15,19,20,21)
InChIKeyJOIJVEOIYKVCRK-UHFFFAOYSA-N
MW323.24 g/mol
LogP0.83
Rot. Bonds5

About [[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid

[[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid (PubChem CID 22673791) has the molecular formula C14H14NO6P and a molecular weight of 323.24 g/mol. Its IUPAC name is [[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
PubChem CID22673791
Molecular FormulaC14H14NO6P
Molecular Weight323.24 g/mol
Exact Mass323.06
IUPAC Name[[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=CC(C(=O)Cc2ccc(O)cc2)C(NP(=O)(O)O)=C1
InChIInChI=1S/C14H14NO6P/c16-10-3-1-9(2-4-10)7-14(18)12-6-5-11(17)8-13(12)15-22(19,20)21/h1-6,8,12,16H,7H2,(H3,15,19,20,21)
InChIKeyJOIJVEOIYKVCRK-UHFFFAOYSA-N
XLogP0.83
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673587
[[3-hydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673643
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-hydroxyphenyl)acetamide
CID 81090221
2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]acetic acid
CID 103268485
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
1-(4-aminocyclohexyl)-2-(4-hydroxyphenyl)ethanone
CID 116557390
4-(4-hydroxyphenyl)-3-oxobutanoic acid
CID 91396936
2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid
CID 57056541
2-(4-hydroxyphenyl)-N-(2-sulfanylethyl)acetamide
CID 137320446
benzene-1,4-diol;phosphoric acid
CID 87092335

Frequently Asked Questions

What is the IUPAC name of [[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid (CID 22673791) is [[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid is O=C1C=CC(C(=O)Cc2ccc(O)cc2)C(NP(=O)(O)O)=C1.
What is the InChIKey of [[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The InChIKey is JOIJVEOIYKVCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NO6P/c16-10-3-1-9(2-4-10)7-14(18)12-6-5-11(17)8-13(12)15-22(19,20)21/h1-6,8,12,16H,7H2,(H3,15,19,20,21).
What are the key properties of [[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
[[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid has a molecular weight of 323.24 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[2-(4-hydroxyphenyl)acetyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).