(2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide

C24H25AsF2N2O7 — CID 174467622

IUPAC(2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide
SMILESCC(=O)Nc1c(O)cccc1[As](=O)(O)O.CCC(=O)Nc1ccc(OCc2ccc(F)cc2)cc1F
InChIInChI=1S/C16H15F2NO2.C8H10AsNO5/c1-2-16(20)19-15-8-7-13(9-14(15)18)21-10-11-3-5-12(17)6-4-11;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h3-9H,2,10H2,1H3,(H,19,20);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyFMHMHTNTRCMIND-UHFFFAOYSA-N
MW566.39 g/mol
LogP2.80
Rot. Bonds7

About (2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide

(2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide (PubChem CID 174467622) has the molecular formula C24H25AsF2N2O7 and a molecular weight of 566.39 g/mol. Its IUPAC name is (2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide.

Molecular Properties

Compound Name(2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide
PubChem CID174467622
Molecular FormulaC24H25AsF2N2O7
Molecular Weight566.39 g/mol
Exact Mass566.08
IUPAC Name(2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide
SMILESCC(=O)Nc1c(O)cccc1[As](=O)(O)O.CCC(=O)Nc1ccc(OCc2ccc(F)cc2)cc1F
InChIInChI=1S/C16H15F2NO2.C8H10AsNO5/c1-2-16(20)19-15-8-7-13(9-14(15)18)21-10-11-3-5-12(17)6-4-11;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h3-9H,2,10H2,1H3,(H,19,20);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyFMHMHTNTRCMIND-UHFFFAOYSA-N
XLogP2.80
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.39
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide?
The IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide (CID 174467622) is (2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide.
What is the SMILES notation for (2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide?
The canonical SMILES for (2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide is CC(=O)Nc1c(O)cccc1[As](=O)(O)O.CCC(=O)Nc1ccc(OCc2ccc(F)cc2)cc1F.
What is the InChIKey of (2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide?
The InChIKey is FMHMHTNTRCMIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2.C8H10AsNO5/c1-2-16(20)19-15-8-7-13(9-14(15)18)21-10-11-3-5-12(17)6-4-11;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h3-9H,2,10H2,1H3,(H,19,20);2-4,12H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of (2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide?
(2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide has a molecular weight of 566.39 g/mol, XLogP of 2.80, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide is sourced from PubChem (CID 174467622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).