[4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate

C16H17O7P — CID 22673522

IUPAC[4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate
SMILESO=C(CCCc1ccc(O)cc1)c1cc(O)ccc1OP(=O)(O)O
InChIInChI=1S/C16H17O7P/c17-12-6-4-11(5-7-12)2-1-3-15(19)14-10-13(18)8-9-16(14)23-24(20,21)22/h4-10,17-18H,1-3H2,(H2,20,21,22)
InChIKeyDEQSLGZMFCGFBZ-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.77
Rot. Bonds7

About [4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate

[4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate (PubChem CID 22673522) has the molecular formula C16H17O7P and a molecular weight of 352.28 g/mol. Its IUPAC name is [4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate
PubChem CID22673522
Molecular FormulaC16H17O7P
Molecular Weight352.28 g/mol
Exact Mass352.07
IUPAC Name[4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate
SMILESO=C(CCCc1ccc(O)cc1)c1cc(O)ccc1OP(=O)(O)O
InChIInChI=1S/C16H17O7P/c17-12-6-4-11(5-7-12)2-1-3-15(19)14-10-13(18)8-9-16(14)23-24(20,21)22/h4-10,17-18H,1-3H2,(H2,20,21,22)
InChIKeyDEQSLGZMFCGFBZ-UHFFFAOYSA-N
XLogP2.77
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
CID 22673898
[4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 156647221
(2,4-dibutylphenyl) dihydrogen phosphate
CID 20569368
4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one
CID 160827198
[4-hydroxy-2-[3-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
CID 22673959
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
tris(4-nonylphenol);phosphoric acid
CID 71361187
sodium 15-(4-hydroxyphenyl)pentadecanoate
CID 23710314
sodium 9-(4-hydroxyphenyl)nonanoate
CID 23710359
trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate
CID 70567551
2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate
CID 139668760
4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid
CID 72714561

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate (CID 22673522) is [4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate is O=C(CCCc1ccc(O)cc1)c1cc(O)ccc1OP(=O)(O)O.
What is the InChIKey of [4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate?
The InChIKey is DEQSLGZMFCGFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O7P/c17-12-6-4-11(5-7-12)2-1-3-15(19)14-10-13(18)8-9-16(14)23-24(20,21)22/h4-10,17-18H,1-3H2,(H2,20,21,22).
What are the key properties of [4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate?
[4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate has a molecular weight of 352.28 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-[4-(4-hydroxyphenyl)butanoyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 22673522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).