(2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid

C13H15AsNO8P — CID 174961146

IUPAC(2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid
SMILESCC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)/C=C\C(CO)P=O
InChIInChI=1S/C13H15AsNO8P/c1-8(17)15-12-6-9(18)2-4-11(12)14(20,21)23-13(19)5-3-10(7-16)24-22/h2-6,10,16,18H,7H2,1H3,(H,15,17)(H,20,21)/b5-3-
InChIKeyYEDQTZGUSNVNLA-HYXAFXHYSA-N
MW419.16 g/mol
LogP-0.33
Rot. Bonds7

About (2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid

(2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid (PubChem CID 174961146) has the molecular formula C13H15AsNO8P and a molecular weight of 419.16 g/mol. Its IUPAC name is (2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid.

Molecular Properties

Compound Name(2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid
PubChem CID174961146
Molecular FormulaC13H15AsNO8P
Molecular Weight419.16 g/mol
Exact Mass418.98
IUPAC Name(2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid
SMILESCC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)/C=C\C(CO)P=O
InChIInChI=1S/C13H15AsNO8P/c1-8(17)15-12-6-9(18)2-4-11(12)14(20,21)23-13(19)5-3-10(7-16)24-22/h2-6,10,16,18H,7H2,1H3,(H,15,17)(H,20,21)/b5-3-
InChIKeyYEDQTZGUSNVNLA-HYXAFXHYSA-N
XLogP-0.33
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.16
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-acetamido-4-hydroxyphenyl)-non-8-enoyloxyarsinic acid
CID 174387826
(2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid
CID 174725050
(2-acetamido-4-hydroxyphenyl)-(3-hydroxypyridine-2-carbonyl)oxyarsinic acid
CID 175249712
(2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid
CID 174658194
[(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate
CID 174664736
(2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid
CID 174545832
(2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid
CID 174934788
(2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid
CID 174472080
methyl (E)-5-hydroxy-4-(4-hydroxy-2-methylphenyl)pent-2-enoate
CID 10466633
(2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid
CID 174670621
2-acetamido-4-hydroxybenzoic acid
CID 18452830
N-(2-chloro-4-hydroxyphenyl)acetamide
CID 14590937

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid?
The IUPAC name of (2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid (CID 174961146) is (2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid.
What is the SMILES notation for (2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid?
The canonical SMILES for (2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid is CC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)/C=C\C(CO)P=O.
What is the InChIKey of (2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid?
The InChIKey is YEDQTZGUSNVNLA-HYXAFXHYSA-N. The full InChI is InChI=1S/C13H15AsNO8P/c1-8(17)15-12-6-9(18)2-4-11(12)14(20,21)23-13(19)5-3-10(7-16)24-22/h2-6,10,16,18H,7H2,1H3,(H,15,17)(H,20,21)/b5-3-.
What are the key properties of (2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid?
(2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid has a molecular weight of 419.16 g/mol, XLogP of -0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid is sourced from PubChem (CID 174961146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).