[[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid

C16H20NO6P — CID 22673597

IUPAC[[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESCCC(CC1C(=O)C=C(O)C=C1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H20NO6P/c1-2-10(11-4-3-5-12(18)6-11)7-14-15(17-24(21,22)23)8-13(19)9-16(14)20/h3-6,8-10,14,18-19H,2,7H2,1H3,(H3,17,21,22,23)
InChIKeyAVOZFMNUEGMVMS-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.48
Rot. Bonds6

About [[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid

[[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (PubChem CID 22673597) has the molecular formula C16H20NO6P and a molecular weight of 353.31 g/mol. Its IUPAC name is [[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
PubChem CID22673597
Molecular FormulaC16H20NO6P
Molecular Weight353.31 g/mol
Exact Mass353.10
IUPAC Name[[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESCCC(CC1C(=O)C=C(O)C=C1NP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H20NO6P/c1-2-10(11-4-3-5-12(18)6-11)7-14-15(17-24(21,22)23)8-13(19)9-16(14)20/h3-6,8-10,14,18-19H,2,7H2,1H3,(H3,17,21,22,23)
InChIKeyAVOZFMNUEGMVMS-UHFFFAOYSA-N
XLogP2.48
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[3-hydroxy-6-[2-(3-hydroxyphenyl)propyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673757
[5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]anilino]phosphonic acid
CID 57144956
[[3-hydroxy-6-[1-hydroxy-4-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673592
[[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673574
[3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid
CID 57282972
[5-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid
CID 56977149
3-hex-5-yn-3-ylphenol
CID 83930314
6-(3-hydroxyphenyl)octan-3-one
CID 83930268
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
ethyl 4-cyclopropyl-3-(3-hydroxyphenyl)butanoate
CID 76598792
[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid
CID 54294496
3-(1-pyrrolidin-3-ylpropan-2-yl)phenol
CID 83908768

Frequently Asked Questions

What is the IUPAC name of [[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (CID 22673597) is [[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is CCC(CC1C(=O)C=C(O)C=C1NP(=O)(O)O)c1cccc(O)c1.
What is the InChIKey of [[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The InChIKey is AVOZFMNUEGMVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO6P/c1-2-10(11-4-3-5-12(18)6-11)7-14-15(17-24(21,22)23)8-13(19)9-16(14)20/h3-6,8-10,14,18-19H,2,7H2,1H3,(H3,17,21,22,23).
What are the key properties of [[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
[[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid has a molecular weight of 353.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-hydroxy-6-[2-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).