[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate

C22H26N2O6 — CID 23807994

IUPAC[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate
SMILESCCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C22H26N2O6/c1-2-29-19(10-6-7-11-20(26)24-28)21(16-12-14-18(25)15-13-16)30-22(27)23-17-8-4-3-5-9-17/h3-5,7-9,11-15,19,21,25,28H,2,6,10H2,1H3,(H,23,27)(H,24,26)/b11-7+/t19-,21-/m1/s1
InChIKeyILXMWJBDHPOAEY-RZPVRENCSA-N
MW414.46 g/mol
LogP3.93
Rot. Bonds10

About [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate

[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate (PubChem CID 23807994) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate
PubChem CID23807994
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate
SMILESCCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C22H26N2O6/c1-2-29-19(10-6-7-11-20(26)24-28)21(16-12-14-18(25)15-13-16)30-22(27)23-17-8-4-3-5-9-17/h3-5,7-9,11-15,19,21,25,28H,2,6,10H2,1H3,(H,23,27)(H,24,26)/b11-7+/t19-,21-/m1/s1
InChIKeyILXMWJBDHPOAEY-RZPVRENCSA-N
XLogP3.93
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.93
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'}

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Related Compounds

[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957
[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864918
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23778652
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749651
[(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23749936
[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23948627
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
[(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate
CID 23836449
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920680
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920657

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate?
The IUPAC name of [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate (CID 23807994) is [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate.
What is the SMILES notation for [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate?
The canonical SMILES for [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate is CCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate?
The InChIKey is ILXMWJBDHPOAEY-RZPVRENCSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-2-29-19(10-6-7-11-20(26)24-28)21(16-12-14-18(25)15-13-16)30-22(27)23-17-8-4-3-5-9-17/h3-5,7-9,11-15,19,21,25,28H,2,6,10H2,1H3,(H,23,27)(H,24,26)/b11-7+/t19-,21-/m1/s1.
What are the key properties of [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate?
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate has a molecular weight of 414.46 g/mol, XLogP of 3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate is sourced from PubChem (CID 23807994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).