(3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid

C19H19AsF3NO6 — CID 174724250

IUPAC(3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid
SMILESCC(=O)Nc1cc([As](=O)(O)OC(=O)CC[C@@H](C)c2cc(F)c(F)cc2F)ccc1O
InChIInChI=1S/C19H19AsF3NO6/c1-10(13-8-15(22)16(23)9-14(13)21)3-6-19(27)30-20(28,29)12-4-5-18(26)17(7-12)24-11(2)25/h4-5,7-10,26H,3,6H2,1-2H3,(H,24,25)(H,28,29)/t10-/m1/s1
InChIKeyGJSGJMYGTLBQPW-SNVBAGLBSA-N
MW489.28 g/mol
LogP2.46
Rot. Bonds7

About (3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid

(3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid (PubChem CID 174724250) has the molecular formula C19H19AsF3NO6 and a molecular weight of 489.28 g/mol. Its IUPAC name is (3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid.

Molecular Properties

Compound Name(3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid
PubChem CID174724250
Molecular FormulaC19H19AsF3NO6
Molecular Weight489.28 g/mol
Exact Mass489.04
IUPAC Name(3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid
SMILESCC(=O)Nc1cc([As](=O)(O)OC(=O)CC[C@@H](C)c2cc(F)c(F)cc2F)ccc1O
InChIInChI=1S/C19H19AsF3NO6/c1-10(13-8-15(22)16(23)9-14(13)21)3-6-19(27)30-20(28,29)12-4-5-18(26)17(7-12)24-11(2)25/h4-5,7-10,26H,3,6H2,1-2H3,(H,24,25)(H,28,29)/t10-/m1/s1
InChIKeyGJSGJMYGTLBQPW-SNVBAGLBSA-N
XLogP2.46
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid?
The IUPAC name of (3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid (CID 174724250) is (3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid.
What is the SMILES notation for (3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid?
The canonical SMILES for (3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid is CC(=O)Nc1cc([As](=O)(O)OC(=O)CC[C@@H](C)c2cc(F)c(F)cc2F)ccc1O.
What is the InChIKey of (3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid?
The InChIKey is GJSGJMYGTLBQPW-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19AsF3NO6/c1-10(13-8-15(22)16(23)9-14(13)21)3-6-19(27)30-20(28,29)12-4-5-18(26)17(7-12)24-11(2)25/h4-5,7-10,26H,3,6H2,1-2H3,(H,24,25)(H,28,29)/t10-/m1/s1.
What are the key properties of (3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid?
(3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid has a molecular weight of 489.28 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid is sourced from PubChem (CID 174724250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).