[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate

C23H26F2N2O7 — CID 23789274

IUPAC[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate
SMILESCO[C@H](/C(C)=C(\C)C(=O)NO)[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C23H26F2N2O7/c1-13(14(2)22(29)27-31)20(32-3)21(15-4-7-17(8-5-15)33-11-10-28)34-23(30)26-19-9-6-16(24)12-18(19)25/h4-9,12,20-21,28,31H,10-11H2,1-3H3,(H,26,30)(H,27,29)/b14-13+/t20-,21-/m1/s1
InChIKeyCXQYFDSSCDXXRB-SVKRATOZSA-N
MW480.46 g/mol
LogP3.48
Rot. Bonds10

About [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate

[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate (PubChem CID 23789274) has the molecular formula C23H26F2N2O7 and a molecular weight of 480.46 g/mol. Its IUPAC name is [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate
PubChem CID23789274
Molecular FormulaC23H26F2N2O7
Molecular Weight480.46 g/mol
Exact Mass480.17
IUPAC Name[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate
SMILESCO[C@H](/C(C)=C(\C)C(=O)NO)[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C23H26F2N2O7/c1-13(14(2)22(29)27-31)20(32-3)21(15-4-7-17(8-5-15)33-11-10-28)34-23(30)26-19-9-6-16(24)12-18(19)25/h4-9,12,20-21,28,31H,10-11H2,1-3H3,(H,26,30)(H,27,29)/b14-13+/t20-,21-/m1/s1
InChIKeyCXQYFDSSCDXXRB-SVKRATOZSA-N
XLogP3.48
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.48
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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Related Compounds

[(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
CID 23846796
ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate
CID 23902585
prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate
CID 23930543
ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate
CID 23958403
[(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
CID 23874716
prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate
CID 23789198
(E,4R,5R)-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2,3,4-trimethylpent-2-enamide
CID 23874742
prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate
CID 23760260
[(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate
CID 23789262
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312
1-chloropropan-2-yl N-(2,4-difluorophenyl)carbamate
CID 107896058
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate (CID 23789274) is [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate is CO[C@H](/C(C)=C(\C)C(=O)NO)[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1.
What is the InChIKey of [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is CXQYFDSSCDXXRB-SVKRATOZSA-N. The full InChI is InChI=1S/C23H26F2N2O7/c1-13(14(2)22(29)27-31)20(32-3)21(15-4-7-17(8-5-15)33-11-10-28)34-23(30)26-19-9-6-16(24)12-18(19)25/h4-9,12,20-21,28,31H,10-11H2,1-3H3,(H,26,30)(H,27,29)/b14-13+/t20-,21-/m1/s1.
What are the key properties of [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate?
[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 480.46 g/mol, XLogP of 3.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 23789274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).