[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate

C25H24BrNO6 — CID 23778853

IUPAC[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@@H](c2cc(Br)ccc2O)[C@H](CCO)Oc2ccccc2)cc1
InChIInChI=1S/C25H24BrNO6/c1-16(29)17-7-10-19(11-8-17)27-25(31)33-24(21-15-18(26)9-12-22(21)30)23(13-14-28)32-20-5-3-2-4-6-20/h2-12,15,23-24,28,30H,13-14H2,1H3,(H,27,31)/t23-,24-/m0/s1
InChIKeyHOSHEMLKQKHSKN-ZEQRLZLVSA-N
MW514.37 g/mol
LogP5.48
Rot. Bonds9

About [(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate

[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate (PubChem CID 23778853) has the molecular formula C25H24BrNO6 and a molecular weight of 514.37 g/mol. Its IUPAC name is [(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
PubChem CID23778853
Molecular FormulaC25H24BrNO6
Molecular Weight514.37 g/mol
Exact Mass513.08
IUPAC Name[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@@H](c2cc(Br)ccc2O)[C@H](CCO)Oc2ccccc2)cc1
InChIInChI=1S/C25H24BrNO6/c1-16(29)17-7-10-19(11-8-17)27-25(31)33-24(21-15-18(26)9-12-22(21)30)23(13-14-28)32-20-5-3-2-4-6-20/h2-12,15,23-24,28,30H,13-14H2,1H3,(H,27,31)/t23-,24-/m0/s1
InChIKeyHOSHEMLKQKHSKN-ZEQRLZLVSA-N
XLogP5.48
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.37
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate
CID 23778689
[(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
CID 23920909
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate
CID 23807731
[(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23807844
[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948504
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23920428
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23948357
[(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate
CID 23807933
[(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate
CID 23892480
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23948296
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23807630

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate (CID 23778853) is [(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@@H](c2cc(Br)ccc2O)[C@H](CCO)Oc2ccccc2)cc1.
What is the InChIKey of [(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate?
The InChIKey is HOSHEMLKQKHSKN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H24BrNO6/c1-16(29)17-7-10-19(11-8-17)27-25(31)33-24(21-15-18(26)9-12-22(21)30)23(13-14-28)32-20-5-3-2-4-6-20/h2-12,15,23-24,28,30H,13-14H2,1H3,(H,27,31)/t23-,24-/m0/s1.
What are the key properties of [(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate?
[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate has a molecular weight of 514.37 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23778853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).