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

C15H16NO6P — CID 22673465

IUPAC[[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=CC(C(=O)CCc2cccc(O)c2)C(NP(=O)(O)O)=C1
InChIInChI=1S/C15H16NO6P/c17-11-3-1-2-10(8-11)4-7-15(19)13-6-5-12(18)9-14(13)16-23(20,21)22/h1-3,5-6,8-9,13,17H,4,7H2,(H3,16,20,21,22)
InChIKeyPCLGQBQPTYINLP-UHFFFAOYSA-N
MW337.27 g/mol
LogP1.22
Rot. Bonds6

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

[[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid (PubChem CID 22673465) has the molecular formula C15H16NO6P and a molecular weight of 337.27 g/mol. Its IUPAC name is [[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
PubChem CID22673465
Molecular FormulaC15H16NO6P
Molecular Weight337.27 g/mol
Exact Mass337.07
IUPAC Name[[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=CC(C(=O)CCc2cccc(O)c2)C(NP(=O)(O)O)=C1
InChIInChI=1S/C15H16NO6P/c17-11-3-1-2-10(8-11)4-7-15(19)13-6-5-12(18)9-14(13)16-23(20,21)22/h1-3,5-6,8-9,13,17H,4,7H2,(H3,16,20,21,22)
InChIKeyPCLGQBQPTYINLP-UHFFFAOYSA-N
XLogP1.22
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid (CID 22673465) is [[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid is O=C1C=CC(C(=O)CCc2cccc(O)c2)C(NP(=O)(O)O)=C1.
What is the InChIKey of [[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The InChIKey is PCLGQBQPTYINLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO6P/c17-11-3-1-2-10(8-11)4-7-15(19)13-6-5-12(18)9-14(13)16-23(20,21)22/h1-3,5-6,8-9,13,17H,4,7H2,(H3,16,20,21,22).
What are the key properties of [[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
[[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid has a molecular weight of 337.27 g/mol, XLogP of 1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[3-(3-hydroxyphenyl)propanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).