(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate

C40H44Br2O9 — CID 159559696

IUPAC(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate
SMILESCOc1ccc(COc2ccc(Br)c(COC/C=C/CO)c2)cc1.COc1ccc(COc2ccc(Br)c(COC/C=C/COC(C)=O)c2)cc1
InChIInChI=1S/C21H23BrO5.C19H21BrO4/c1-16(23)26-12-4-3-11-25-15-18-13-20(9-10-21(18)22)27-14-17-5-7-19(24-2)8-6-17;1-22-17-6-4-15(5-7-17)13-24-18-8-9-19(20)16(12-18)14-23-11-3-2-10-21/h3-10,13H,11-12,14-15H2,1-2H3;2-9,12,21H,10-11,13-14H2,1H3/b4-3+;3-2+
InChIKeyMGLHEUXUZPEHJU-VWJMYZPHSA-N
MW828.59 g/mol
LogP8.77
Rot. Bonds19

About (E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate

(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate (PubChem CID 159559696) has the molecular formula C40H44Br2O9 and a molecular weight of 828.59 g/mol. Its IUPAC name is (E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate.

Molecular Properties

Compound Name(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate
PubChem CID159559696
Molecular FormulaC40H44Br2O9
Molecular Weight828.59 g/mol
Exact Mass826.14
IUPAC Name(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate
SMILESCOc1ccc(COc2ccc(Br)c(COC/C=C/CO)c2)cc1.COc1ccc(COc2ccc(Br)c(COC/C=C/COC(C)=O)c2)cc1
InChIInChI=1S/C21H23BrO5.C19H21BrO4/c1-16(23)26-12-4-3-11-25-15-18-13-20(9-10-21(18)22)27-14-17-5-7-19(24-2)8-6-17;1-22-17-6-4-15(5-7-17)13-24-18-8-9-19(20)16(12-18)14-23-11-3-2-10-21/h3-10,13H,11-12,14-15H2,1-2H3;2-9,12,21H,10-11,13-14H2,1H3/b4-3+;3-2+
InChIKeyMGLHEUXUZPEHJU-VWJMYZPHSA-N
XLogP8.77
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.59
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate?
The IUPAC name of (E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate (CID 159559696) is (E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate.
What is the SMILES notation for (E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate?
The canonical SMILES for (E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate is COc1ccc(COc2ccc(Br)c(COC/C=C/CO)c2)cc1.COc1ccc(COc2ccc(Br)c(COC/C=C/COC(C)=O)c2)cc1.
What is the InChIKey of (E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate?
The InChIKey is MGLHEUXUZPEHJU-VWJMYZPHSA-N. The full InChI is InChI=1S/C21H23BrO5.C19H21BrO4/c1-16(23)26-12-4-3-11-25-15-18-13-20(9-10-21(18)22)27-14-17-5-7-19(24-2)8-6-17;1-22-17-6-4-15(5-7-17)13-24-18-8-9-19(20)16(12-18)14-23-11-3-2-10-21/h3-10,13H,11-12,14-15H2,1-2H3;2-9,12,21H,10-11,13-14H2,1H3/b4-3+;3-2+.
What are the key properties of (E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate?
(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate has a molecular weight of 828.59 g/mol, XLogP of 8.77, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate is sourced from PubChem (CID 159559696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).