[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate

C23H25FN2O7 — CID 23920734

IUPAC[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
SMILESCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(O)c(F)c1
InChIInChI=1S/C23H25FN2O7/c1-14(27)15-7-10-17(11-8-15)25-23(30)33-22(16-9-12-19(28)18(24)13-16)20(32-2)5-3-4-6-21(29)26-31/h4,6-13,20,22,28,31H,3,5H2,1-2H3,(H,25,30)(H,26,29)/b6-4+/t20-,22-/m1/s1
InChIKeyTVXWPJNOVFLHJM-CDVAYIFPSA-N
MW460.46 g/mol
LogP3.88
Rot. Bonds10

About [(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate

[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23920734) has the molecular formula C23H25FN2O7 and a molecular weight of 460.46 g/mol. Its IUPAC name is [(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
PubChem CID23920734
Molecular FormulaC23H25FN2O7
Molecular Weight460.46 g/mol
Exact Mass460.16
IUPAC Name[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
SMILESCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(O)c(F)c1
InChIInChI=1S/C23H25FN2O7/c1-14(27)15-7-10-17(11-8-15)25-23(30)33-22(16-9-12-19(28)18(24)13-16)20(32-2)5-3-4-6-21(29)26-31/h4,6-13,20,22,28,31H,3,5H2,1-2H3,(H,25,30)(H,26,29)/b6-4+/t20-,22-/m1/s1
InChIKeyTVXWPJNOVFLHJM-CDVAYIFPSA-N
XLogP3.88
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate (CID 23920734) is [(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate is CO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(O)c(F)c1.
What is the InChIKey of [(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?
The InChIKey is TVXWPJNOVFLHJM-CDVAYIFPSA-N. The full InChI is InChI=1S/C23H25FN2O7/c1-14(27)15-7-10-17(11-8-15)25-23(30)33-22(16-9-12-19(28)18(24)13-16)20(32-2)5-3-4-6-21(29)26-31/h4,6-13,20,22,28,31H,3,5H2,1-2H3,(H,25,30)(H,26,29)/b6-4+/t20-,22-/m1/s1.
What are the key properties of [(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?
[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 460.46 g/mol, XLogP of 3.88, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23920734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).