[(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate

C21H23BrO4 — CID 18652116

IUPAC[(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate
SMILESC=CC[C@H](COC(=O)c1ccccc1)[C@H](O)COCc1ccc(Br)cc1
InChIInChI=1S/C21H23BrO4/c1-2-6-18(14-26-21(24)17-7-4-3-5-8-17)20(23)15-25-13-16-9-11-19(22)12-10-16/h2-5,7-12,18,20,23H,1,6,13-15H2/t18-,20-/m1/s1
InChIKeyCWWAICVXERVJDM-UYAOXDASSA-N
MW419.32 g/mol
LogP4.38
Rot. Bonds10

About [(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate

[(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate (PubChem CID 18652116) has the molecular formula C21H23BrO4 and a molecular weight of 419.32 g/mol. Its IUPAC name is [(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate
PubChem CID18652116
Molecular FormulaC21H23BrO4
Molecular Weight419.32 g/mol
Exact Mass418.08
IUPAC Name[(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate
SMILESC=CC[C@H](COC(=O)c1ccccc1)[C@H](O)COCc1ccc(Br)cc1
InChIInChI=1S/C21H23BrO4/c1-2-6-18(14-26-21(24)17-7-4-3-5-8-17)20(23)15-25-13-16-9-11-19(22)12-10-16/h2-5,7-12,18,20,23H,1,6,13-15H2/t18-,20-/m1/s1
InChIKeyCWWAICVXERVJDM-UYAOXDASSA-N
XLogP4.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol
CID 18652115
(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol
CID 13355189
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
benzyl 4-bromobenzoate
CID 603177
[2-(2-ethenylphenyl)-2-hydroxyethyl] benzoate
CID 155680336
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
prop-2-enyl 2-hydroxy-3-phenylmethoxypropanoate
CID 67804121
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate
CID 22294512
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate?
The IUPAC name of [(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate (CID 18652116) is [(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate.
What is the SMILES notation for [(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate?
The canonical SMILES for [(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate is C=CC[C@H](COC(=O)c1ccccc1)[C@H](O)COCc1ccc(Br)cc1.
What is the InChIKey of [(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate?
The InChIKey is CWWAICVXERVJDM-UYAOXDASSA-N. The full InChI is InChI=1S/C21H23BrO4/c1-2-6-18(14-26-21(24)17-7-4-3-5-8-17)20(23)15-25-13-16-9-11-19(22)12-10-16/h2-5,7-12,18,20,23H,1,6,13-15H2/t18-,20-/m1/s1.
What are the key properties of [(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate?
[(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate has a molecular weight of 419.32 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate is sourced from PubChem (CID 18652116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).