[(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate

C23H24F2N2O6 — CID 23874716

IUPAC[(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
SMILESC/C(=C\C=C\C(=O)NO)C[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C23H24F2N2O6/c1-15(3-2-4-22(29)27-31)13-21(16-5-8-18(9-6-16)32-12-11-28)33-23(30)26-20-10-7-17(24)14-19(20)25/h2-10,14,21,28,31H,11-13H2,1H3,(H,26,30)(H,27,29)/b4-2+,15-3+/t21-/m0/s1
InChIKeyUAYSSTOUEWSLEL-UMOOMJEXSA-N
MW462.45 g/mol
LogP4.02
Rot. Bonds10

About [(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate

[(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate (PubChem CID 23874716) has the molecular formula C23H24F2N2O6 and a molecular weight of 462.45 g/mol. Its IUPAC name is [(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
PubChem CID23874716
Molecular FormulaC23H24F2N2O6
Molecular Weight462.45 g/mol
Exact Mass462.16
IUPAC Name[(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
SMILESC/C(=C\C=C\C(=O)NO)C[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C23H24F2N2O6/c1-15(3-2-4-22(29)27-31)13-21(16-5-8-18(9-6-16)32-12-11-28)33-23(30)26-20-10-7-17(24)14-19(20)25/h2-10,14,21,28,31H,11-13H2,1H3,(H,26,30)(H,27,29)/b4-2+,15-3+/t21-/m0/s1
InChIKeyUAYSSTOUEWSLEL-UMOOMJEXSA-N
XLogP4.02
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate (CID 23874716) is [(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate is C/C(=C\C=C\C(=O)NO)C[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1.
What is the InChIKey of [(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is UAYSSTOUEWSLEL-UMOOMJEXSA-N. The full InChI is InChI=1S/C23H24F2N2O6/c1-15(3-2-4-22(29)27-31)13-21(16-5-8-18(9-6-16)32-12-11-28)33-23(30)26-20-10-7-17(24)14-19(20)25/h2-10,14,21,28,31H,11-13H2,1H3,(H,26,30)(H,27,29)/b4-2+,15-3+/t21-/m0/s1.
What are the key properties of [(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate?
[(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 462.45 g/mol, XLogP of 4.02, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 23874716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).