[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate

C23H27BrN2O7 — CID 23778652

IUPAC[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
SMILESCCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(OC)c(O)c1
InChIInChI=1S/C23H27BrN2O7/c1-3-32-20(6-4-5-7-21(28)26-30)22(15-8-13-19(31-2)18(27)14-15)33-23(29)25-17-11-9-16(24)10-12-17/h5,7-14,20,22,27,30H,3-4,6H2,1-2H3,(H,25,29)(H,26,28)/b7-5+/t20-,22-/m0/s1
InChIKeyRGCSDHRRLYSWSN-HKRUVYOCSA-N
MW523.38 g/mol
LogP4.70
Rot. Bonds11

About [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate

[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23778652) has the molecular formula C23H27BrN2O7 and a molecular weight of 523.38 g/mol. Its IUPAC name is [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
PubChem CID23778652
Molecular FormulaC23H27BrN2O7
Molecular Weight523.38 g/mol
Exact Mass522.10
IUPAC Name[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
SMILESCCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(OC)c(O)c1
InChIInChI=1S/C23H27BrN2O7/c1-3-32-20(6-4-5-7-21(28)26-30)22(15-8-13-19(31-2)18(27)14-15)33-23(29)25-17-11-9-16(24)10-12-17/h5,7-14,20,22,27,30H,3-4,6H2,1-2H3,(H,25,29)(H,26,28)/b7-5+/t20-,22-/m0/s1
InChIKeyRGCSDHRRLYSWSN-HKRUVYOCSA-N
XLogP4.70
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.38
LogP ≤ 54.70
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,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate (CID 23778652) is [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate is CCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(OC)c(O)c1.
What is the InChIKey of [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
The InChIKey is RGCSDHRRLYSWSN-HKRUVYOCSA-N. The full InChI is InChI=1S/C23H27BrN2O7/c1-3-32-20(6-4-5-7-21(28)26-30)22(15-8-13-19(31-2)18(27)14-15)33-23(29)25-17-11-9-16(24)10-12-17/h5,7-14,20,22,27,30H,3-4,6H2,1-2H3,(H,25,29)(H,26,28)/b7-5+/t20-,22-/m0/s1.
What are the key properties of [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 523.38 g/mol, XLogP of 4.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23778652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).