5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol

C24H22Br2O4 — CID 159341979

IUPAC5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol
SMILESO=Cc1cc(Br)ccc1O.Oc1ccc(Br)cc1/C=C/CCOCc1ccccc1
InChIInChI=1S/C17H17BrO2.C7H5BrO2/c18-16-9-10-17(19)15(12-16)8-4-5-11-20-13-14-6-2-1-3-7-14;8-6-1-2-7(10)5(3-6)4-9/h1-4,6-10,12,19H,5,11,13H2;1-4,10H/b8-4+;
InChIKeyLGGDQOXLSFZOND-ZFXMFRGYSA-N
MW534.24 g/mol
LogP6.74
Rot. Bonds7

About 5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol

5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol (PubChem CID 159341979) has the molecular formula C24H22Br2O4 and a molecular weight of 534.24 g/mol. Its IUPAC name is 5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol.

Molecular Properties

Compound Name5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol
PubChem CID159341979
Molecular FormulaC24H22Br2O4
Molecular Weight534.24 g/mol
Exact Mass531.99
IUPAC Name5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol
SMILESO=Cc1cc(Br)ccc1O.Oc1ccc(Br)cc1/C=C/CCOCc1ccccc1
InChIInChI=1S/C17H17BrO2.C7H5BrO2/c18-16-9-10-17(19)15(12-16)8-4-5-11-20-13-14-6-2-1-3-7-14;8-6-1-2-7(10)5(3-6)4-9/h1-4,6-10,12,19H,5,11,13H2;1-4,10H/b8-4+;
InChIKeyLGGDQOXLSFZOND-ZFXMFRGYSA-N
XLogP6.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.24
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol?
The IUPAC name of 5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol (CID 159341979) is 5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol.
What is the SMILES notation for 5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol?
The canonical SMILES for 5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol is O=Cc1cc(Br)ccc1O.Oc1ccc(Br)cc1/C=C/CCOCc1ccccc1.
What is the InChIKey of 5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol?
The InChIKey is LGGDQOXLSFZOND-ZFXMFRGYSA-N. The full InChI is InChI=1S/C17H17BrO2.C7H5BrO2/c18-16-9-10-17(19)15(12-16)8-4-5-11-20-13-14-6-2-1-3-7-14;8-6-1-2-7(10)5(3-6)4-9/h1-4,6-10,12,19H,5,11,13H2;1-4,10H/b8-4+;.
What are the key properties of 5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol?
5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol has a molecular weight of 534.24 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol is sourced from PubChem (CID 159341979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).