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

C23H26N2O7 — CID 23818160

IUPAC[(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@H](C/C=C/C=C/C(=O)NO)c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C23H26N2O7/c1-30-19-13-9-18(10-14-19)24-23(28)32-21(5-3-2-4-6-22(27)25-29)17-7-11-20(12-8-17)31-16-15-26/h2-4,6-14,21,26,29H,5,15-16H2,1H3,(H,24,28)(H,25,27)/b3-2+,6-4+/t21-/m1/s1
InChIKeyPGMYRMAJAURWQG-AWTHSXCXSA-N
MW442.47 g/mol
LogP3.36
Rot. Bonds11

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

[(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate (PubChem CID 23818160) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is [(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
PubChem CID23818160
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name[(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@H](C/C=C/C=C/C(=O)NO)c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C23H26N2O7/c1-30-19-13-9-18(10-14-19)24-23(28)32-21(5-3-2-4-6-22(27)25-29)17-7-11-20(12-8-17)31-16-15-26/h2-4,6-14,21,26,29H,5,15-16H2,1H3,(H,24,28)(H,25,27)/b3-2+,6-4+/t21-/m1/s1
InChIKeyPGMYRMAJAURWQG-AWTHSXCXSA-N
XLogP3.36
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.36
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
CID 23874731
[(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
CID 23874719
(2E,4E)-N-hydroxy-7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienamide
CID 23072465
N-hydroxy-7-methoxy-7-(4-methoxyphenyl)hepta-2,4-dienamide
CID 74015257
[(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23948855
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232
[(1R,2R,4E,6E)-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]-8-(hydroxyamino)-2-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
CID 23728482
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217
[(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23808284
[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-phenylcarbamate
CID 23808265
[(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
CID 23874716

Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate (CID 23818160) is [(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@H](C/C=C/C=C/C(=O)NO)c2ccc(OCCO)cc2)cc1.
What is the InChIKey of [(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate?
The InChIKey is PGMYRMAJAURWQG-AWTHSXCXSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-30-19-13-9-18(10-14-19)24-23(28)32-21(5-3-2-4-6-22(27)25-29)17-7-11-20(12-8-17)31-16-15-26/h2-4,6-14,21,26,29H,5,15-16H2,1H3,(H,24,28)(H,25,27)/b3-2+,6-4+/t21-/m1/s1.
What are the key properties of [(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate?
[(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate has a molecular weight of 442.47 g/mol, XLogP of 3.36, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 23818160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).