[3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid

C16H20NO6P — CID 54197801

IUPAC[3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid
SMILESO=P(O)(O)Nc1cccc(O)c1C(O)CCCc1ccc(O)cc1
InChIInChI=1S/C16H20NO6P/c18-12-9-7-11(8-10-12)3-1-5-14(19)16-13(17-24(21,22)23)4-2-6-15(16)20/h2,4,6-10,14,18-20H,1,3,5H2,(H3,17,21,22,23)
InChIKeyPNBZQKWOJVJEAF-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.66
Rot. Bonds7

About [3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid

[3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid (PubChem CID 54197801) has the molecular formula C16H20NO6P and a molecular weight of 353.31 g/mol. Its IUPAC name is [3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid.

Molecular Properties

Compound Name[3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid
PubChem CID54197801
Molecular FormulaC16H20NO6P
Molecular Weight353.31 g/mol
Exact Mass353.10
IUPAC Name[3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid
SMILESO=P(O)(O)Nc1cccc(O)c1C(O)CCCc1ccc(O)cc1
InChIInChI=1S/C16H20NO6P/c18-12-9-7-11(8-10-12)3-1-5-14(19)16-13(17-24(21,22)23)4-2-6-15(16)20/h2,4,6-10,14,18-20H,1,3,5H2,(H3,17,21,22,23)
InChIKeyPNBZQKWOJVJEAF-UHFFFAOYSA-N
XLogP2.66
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.31
LogP ≤ 52.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[3-hydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673643
[3-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
CID 22673477
(2S)-2-hydroxy-5-(4-hydroxyphenyl)pentanoic acid
CID 139906283
4-[4,4-bis(4-hydroxyphenyl)butyl]phenol
CID 56999686
tris(4-nonylphenol);phosphoric acid
CID 71361187
4-(4-methylpentyl)phenol;phenol
CID 174866001
4-[11-(4-hydroxyphenyl)undecyl]phenol
CID 23191182
[[3-hydroxy-6-[1-hydroxy-4-(3-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673592
[[3-hydroxy-6-[4-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
CID 22673587
4-(2-aminoethyl)phenol;phosphoric acid
CID 3029836
4-[(4R)-4,5-diaminopentyl]phenol
CID 67087005
4-(3-hydroxy-3-phenylpropyl)phenol
CID 54456955

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid?
The IUPAC name of [3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid (CID 54197801) is [3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid.
What is the SMILES notation for [3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid?
The canonical SMILES for [3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid is O=P(O)(O)Nc1cccc(O)c1C(O)CCCc1ccc(O)cc1.
What is the InChIKey of [3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid?
The InChIKey is PNBZQKWOJVJEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO6P/c18-12-9-7-11(8-10-12)3-1-5-14(19)16-13(17-24(21,22)23)4-2-6-15(16)20/h2,4,6-10,14,18-20H,1,3,5H2,(H3,17,21,22,23).
What are the key properties of [3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid?
[3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid has a molecular weight of 353.31 g/mol, XLogP of 2.66, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[1-hydroxy-4-(4-hydroxyphenyl)butyl]anilino]phosphonic acid is sourced from PubChem (CID 54197801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).