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

C14H16NO7P — CID 18314706

IUPAC[[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=CC(C(O)(O)Cc2ccc(O)cc2)C(NP(=O)(O)O)=C1
InChIInChI=1S/C14H16NO7P/c16-10-3-1-9(2-4-10)8-14(18,19)12-6-5-11(17)7-13(12)15-23(20,21)22/h1-7,12,16,18-19H,8H2,(H3,15,20,21,22)
InChIKeyCGMUNBFKJFCXDF-UHFFFAOYSA-N
MW341.26 g/mol
LogP-0.06
Rot. Bonds5

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

[[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid (PubChem CID 18314706) has the molecular formula C14H16NO7P and a molecular weight of 341.26 g/mol. Its IUPAC name is [[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
PubChem CID18314706
Molecular FormulaC14H16NO7P
Molecular Weight341.26 g/mol
Exact Mass341.07
IUPAC Name[[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=CC(C(O)(O)Cc2ccc(O)cc2)C(NP(=O)(O)O)=C1
InChIInChI=1S/C14H16NO7P/c16-10-3-1-9(2-4-10)8-14(18,19)12-6-5-11(17)7-13(12)15-23(20,21)22/h1-7,12,16,18-19H,8H2,(H3,15,20,21,22)
InChIKeyCGMUNBFKJFCXDF-UHFFFAOYSA-N
XLogP-0.06
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid (CID 18314706) is [[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid is O=C1C=CC(C(O)(O)Cc2ccc(O)cc2)C(NP(=O)(O)O)=C1.
What is the InChIKey of [[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The InChIKey is CGMUNBFKJFCXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO7P/c16-10-3-1-9(2-4-10)8-14(18,19)12-6-5-11(17)7-13(12)15-23(20,21)22/h1-7,12,16,18-19H,8H2,(H3,15,20,21,22).
What are the key properties of [[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
[[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid has a molecular weight of 341.26 g/mol, XLogP of -0.06, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[1,1-dihydroxy-2-(4-hydroxyphenyl)ethyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 18314706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).