[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate

C27H24BrNO5 — CID 23778689

IUPAC[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate
SMILESO=C(Nc1ccc(Br)cc1)O[C@H](c1ccc(O)c2ccccc12)[C@@H](CCO)Oc1ccccc1
InChIInChI=1S/C27H24BrNO5/c28-18-10-12-19(13-11-18)29-27(32)34-26(25(16-17-30)33-20-6-2-1-3-7-20)23-14-15-24(31)22-9-5-4-8-21(22)23/h1-15,25-26,30-31H,16-17H2,(H,29,32)/t25-,26-/m1/s1
InChIKeyGPRCLIONCRKUDH-CLJLJLNGSA-N
MW522.40 g/mol
LogP6.43
Rot. Bonds8

About [(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate

[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate (PubChem CID 23778689) has the molecular formula C27H24BrNO5 and a molecular weight of 522.40 g/mol. Its IUPAC name is [(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate
PubChem CID23778689
Molecular FormulaC27H24BrNO5
Molecular Weight522.40 g/mol
Exact Mass521.08
IUPAC Name[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate
SMILESO=C(Nc1ccc(Br)cc1)O[C@H](c1ccc(O)c2ccccc12)[C@@H](CCO)Oc1ccccc1
InChIInChI=1S/C27H24BrNO5/c28-18-10-12-19(13-11-18)29-27(32)34-26(25(16-17-30)33-20-6-2-1-3-7-20)23-14-15-24(31)22-9-5-4-8-21(22)23/h1-15,25-26,30-31H,16-17H2,(H,29,32)/t25-,26-/m1/s1
InChIKeyGPRCLIONCRKUDH-CLJLJLNGSA-N
XLogP6.43
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate
CID 23807731
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23948357
[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
CID 23778853
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23836365
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749651
[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807735
[(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23948340
[(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
CID 23920909
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957
[(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate
CID 23892480

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate (CID 23778689) is [(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate is O=C(Nc1ccc(Br)cc1)O[C@H](c1ccc(O)c2ccccc12)[C@@H](CCO)Oc1ccccc1.
What is the InChIKey of [(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate?
The InChIKey is GPRCLIONCRKUDH-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H24BrNO5/c28-18-10-12-19(13-11-18)29-27(32)34-26(25(16-17-30)33-20-6-2-1-3-7-20)23-14-15-24(31)22-9-5-4-8-21(22)23/h1-15,25-26,30-31H,16-17H2,(H,29,32)/t25-,26-/m1/s1.
What are the key properties of [(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate?
[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate has a molecular weight of 522.40 g/mol, XLogP of 6.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23778689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).