[(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate

C25H30N2O7 — CID 23874719

IUPAC[(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H](CC/C=C/C(C)=C/C(=O)NO)c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C25H30N2O7/c1-18(17-24(29)27-31)5-3-4-6-23(19-7-11-22(12-8-19)33-16-15-28)34-25(30)26-20-9-13-21(32-2)14-10-20/h3,5,7-14,17,23,28,31H,4,6,15-16H2,1-2H3,(H,26,30)(H,27,29)/b5-3+,18-17+/t23-/m0/s1
InChIKeyYDQFKXBCAXIGFJ-YWEVPHNWSA-N
MW470.52 g/mol
LogP4.14
Rot. Bonds12

About [(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate

[(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate (PubChem CID 23874719) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is [(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
PubChem CID23874719
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name[(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H](CC/C=C/C(C)=C/C(=O)NO)c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C25H30N2O7/c1-18(17-24(29)27-31)5-3-4-6-23(19-7-11-22(12-8-19)33-16-15-28)34-25(30)26-20-9-13-21(32-2)14-10-20/h3,5,7-14,17,23,28,31H,4,6,15-16H2,1-2H3,(H,26,30)(H,27,29)/b5-3+,18-17+/t23-/m0/s1
InChIKeyYDQFKXBCAXIGFJ-YWEVPHNWSA-N
XLogP4.14
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.14
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

[(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
CID 23818160
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232
[(1S,2R,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
CID 23874731
[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-phenylcarbamate
CID 23808265
[(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23808284
(2E,4E,6R,7S)-N,7-dihydroxy-7-[4-(2-hydroxyethoxy)phenyl]-3,6-dimethylhepta-2,4-dienamide
CID 23789283
[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948946
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312
[(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23948855
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23948948

Frequently Asked Questions

What is the IUPAC name of [(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate (CID 23874719) is [(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@@H](CC/C=C/C(C)=C/C(=O)NO)c2ccc(OCCO)cc2)cc1.
What is the InChIKey of [(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate?
The InChIKey is YDQFKXBCAXIGFJ-YWEVPHNWSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-18(17-24(29)27-31)5-3-4-6-23(19-7-11-22(12-8-19)33-16-15-28)34-25(30)26-20-9-13-21(32-2)14-10-20/h3,5,7-14,17,23,28,31H,4,6,15-16H2,1-2H3,(H,26,30)(H,27,29)/b5-3+,18-17+/t23-/m0/s1.
What are the key properties of [(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate?
[(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate has a molecular weight of 470.52 g/mol, XLogP of 4.14, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 23874719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).