[(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate

C19H20Br3NO5 — CID 23892480

IUPAC[(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate
SMILESCCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C19H20Br3NO5/c1-2-27-16(7-8-24)18(14-9-12(21)10-15(22)17(14)25)28-19(26)23-13-5-3-11(20)4-6-13/h3-6,9-10,16,18,24-25H,2,7-8H2,1H3,(H,23,26)/t16-,18-/m1/s1
InChIKeyLPYGLCNHMHHFRC-SJLPKXTDSA-N
MW582.08 g/mol
LogP5.76
Rot. Bonds8

About [(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate

[(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate (PubChem CID 23892480) has the molecular formula C19H20Br3NO5 and a molecular weight of 582.08 g/mol. Its IUPAC name is [(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate
PubChem CID23892480
Molecular FormulaC19H20Br3NO5
Molecular Weight582.08 g/mol
Exact Mass578.89
IUPAC Name[(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate
SMILESCCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C19H20Br3NO5/c1-2-27-16(7-8-24)18(14-9-12(21)10-15(22)17(14)25)28-19(26)23-13-5-3-11(20)4-6-13/h3-6,9-10,16,18,24-25H,2,7-8H2,1H3,(H,23,26)/t16-,18-/m1/s1
InChIKeyLPYGLCNHMHHFRC-SJLPKXTDSA-N
XLogP5.76
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid
CID 23836427
[(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)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23948374
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid
CID 23976502
[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
CID 23778853
[(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23778751
[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate
CID 23778689
[(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23948362
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920657
(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778743
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749651
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23779245

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate (CID 23892480) is [(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate is CCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O.
What is the InChIKey of [(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate?
The InChIKey is LPYGLCNHMHHFRC-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H20Br3NO5/c1-2-27-16(7-8-24)18(14-9-12(21)10-15(22)17(14)25)28-19(26)23-13-5-3-11(20)4-6-13/h3-6,9-10,16,18,24-25H,2,7-8H2,1H3,(H,23,26)/t16-,18-/m1/s1.
What are the key properties of [(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate?
[(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate has a molecular weight of 582.08 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23892480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).