2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde

C18H19BrO3 — CID 87814194

IUPAC2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde
SMILESCCCc1c(OCc2cccc(Br)c2)ccc(CC=O)c1O
InChIInChI=1S/C18H19BrO3/c1-2-4-16-17(8-7-14(9-10-20)18(16)21)22-12-13-5-3-6-15(19)11-13/h3,5-8,10-11,21H,2,4,9,12H2,1H3
InChIKeyDHAKPOMOCUFRGM-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.43
Rot. Bonds7

About 2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde

2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde (PubChem CID 87814194) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde
PubChem CID87814194
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde
SMILESCCCc1c(OCc2cccc(Br)c2)ccc(CC=O)c1O
InChIInChI=1S/C18H19BrO3/c1-2-4-16-17(8-7-14(9-10-20)18(16)21)22-12-13-5-3-6-15(19)11-13/h3,5-8,10-11,21H,2,4,9,12H2,1H3
InChIKeyDHAKPOMOCUFRGM-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde?
The IUPAC name of 2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde (CID 87814194) is 2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde?
The canonical SMILES for 2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde is CCCc1c(OCc2cccc(Br)c2)ccc(CC=O)c1O.
What is the InChIKey of 2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde?
The InChIKey is DHAKPOMOCUFRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-2-4-16-17(8-7-14(9-10-20)18(16)21)22-12-13-5-3-6-15(19)11-13/h3,5-8,10-11,21H,2,4,9,12H2,1H3.
What are the key properties of 2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde?
2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde has a molecular weight of 363.25 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde is sourced from PubChem (CID 87814194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).