[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate

C20H24BrNO6 — CID 23808312

IUPAC[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
SMILESCO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C20H24BrNO6/c1-26-18(10-11-23)19(14-2-8-17(9-3-14)27-13-12-24)28-20(25)22-16-6-4-15(21)5-7-16/h2-9,18-19,23-24H,10-13H2,1H3,(H,22,25)/t18-,19-/m0/s1
InChIKeyUPGYSFDEXWACBJ-OALUTQOASA-N
MW454.32 g/mol
LogP3.51
Rot. Bonds10

About [(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate

[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate (PubChem CID 23808312) has the molecular formula C20H24BrNO6 and a molecular weight of 454.32 g/mol. Its IUPAC name is [(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
PubChem CID23808312
Molecular FormulaC20H24BrNO6
Molecular Weight454.32 g/mol
Exact Mass453.08
IUPAC Name[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
SMILESCO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C20H24BrNO6/c1-26-18(10-11-23)19(14-2-8-17(9-3-14)27-13-12-24)28-20(25)22-16-6-4-15(21)5-7-16/h2-9,18-19,23-24H,10-13H2,1H3,(H,22,25)/t18-,19-/m0/s1
InChIKeyUPGYSFDEXWACBJ-OALUTQOASA-N
XLogP3.51
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23779245
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
CID 23976999
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23892902
[(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23948855
[(1S,2R,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
CID 23874731
[(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836972
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217
[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23921129
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
[(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23948782
[(3S,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836901

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate (CID 23808312) is [(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate is CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(OCCO)cc1.
What is the InChIKey of [(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate?
The InChIKey is UPGYSFDEXWACBJ-OALUTQOASA-N. The full InChI is InChI=1S/C20H24BrNO6/c1-26-18(10-11-23)19(14-2-8-17(9-3-14)27-13-12-24)28-20(25)22-16-6-4-15(21)5-7-16/h2-9,18-19,23-24H,10-13H2,1H3,(H,22,25)/t18-,19-/m0/s1.
What are the key properties of [(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate?
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate has a molecular weight of 454.32 g/mol, XLogP of 3.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23808312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).