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

C16H18NO6P — CID 22673473

IUPAC[[6-[3-(3-hydroxyphenyl)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
SMILESCC(CC(=O)C1C=CC(=O)C=C1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H18NO6P/c1-10(11-3-2-4-12(18)8-11)7-16(20)14-6-5-13(19)9-15(14)17-24(21,22)23/h2-6,8-10,14,18H,7H2,1H3,(H3,17,21,22,23)
InChIKeyNRJSPHGRAHCOEO-UHFFFAOYSA-N
MW351.30 g/mol
LogP1.78
Rot. Bonds6

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

[[6-[3-(3-hydroxyphenyl)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid (PubChem CID 22673473) has the molecular formula C16H18NO6P and a molecular weight of 351.30 g/mol. Its IUPAC name is [[6-[3-(3-hydroxyphenyl)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[6-[3-(3-hydroxyphenyl)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
PubChem CID22673473
Molecular FormulaC16H18NO6P
Molecular Weight351.30 g/mol
Exact Mass351.09
IUPAC Name[[6-[3-(3-hydroxyphenyl)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
SMILESCC(CC(=O)C1C=CC(=O)C=C1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H18NO6P/c1-10(11-3-2-4-12(18)8-11)7-16(20)14-6-5-13(19)9-15(14)17-24(21,22)23/h2-6,8-10,14,18H,7H2,1H3,(H3,17,21,22,23)
InChIKeyNRJSPHGRAHCOEO-UHFFFAOYSA-N
XLogP1.78
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 51.78
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)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[6-[3-(3-hydroxyphenyl)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid (CID 22673473) is [[6-[3-(3-hydroxyphenyl)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[6-[3-(3-hydroxyphenyl)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[6-[3-(3-hydroxyphenyl)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid is CC(CC(=O)C1C=CC(=O)C=C1NP(=O)(O)O)c1cccc(O)c1.
What is the InChIKey of [[6-[3-(3-hydroxyphenyl)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The InChIKey is NRJSPHGRAHCOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO6P/c1-10(11-3-2-4-12(18)8-11)7-16(20)14-6-5-13(19)9-15(14)17-24(21,22)23/h2-6,8-10,14,18H,7H2,1H3,(H3,17,21,22,23).
What are the key properties of [[6-[3-(3-hydroxyphenyl)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
[[6-[3-(3-hydroxyphenyl)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid has a molecular weight of 351.30 g/mol, XLogP of 1.78, 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)butanoyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).