3-bromo-4-(5-phenylpentoxy)benzaldehyde

C18H19BrO2 — CID 87319543

IUPAC3-bromo-4-(5-phenylpentoxy)benzaldehyde
SMILESO=Cc1ccc(OCCCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C18H19BrO2/c19-17-13-16(14-20)10-11-18(17)21-12-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2
InChIKeyPBPOFFMKFIZSTB-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.05
Rot. Bonds8

About 3-bromo-4-(5-phenylpentoxy)benzaldehyde

3-bromo-4-(5-phenylpentoxy)benzaldehyde (PubChem CID 87319543) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 3-bromo-4-(5-phenylpentoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(5-phenylpentoxy)benzaldehyde
PubChem CID87319543
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name3-bromo-4-(5-phenylpentoxy)benzaldehyde
SMILESO=Cc1ccc(OCCCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C18H19BrO2/c19-17-13-16(14-20)10-11-18(17)21-12-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2
InChIKeyPBPOFFMKFIZSTB-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(4-phenylbutoxy)benzaldehyde
CID 107689474
[3-bromo-4-(4-phenylbutoxy)phenyl]methanol
CID 114333931
3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222127
6-(4-phenylbutoxy)naphthalene-2-carbaldehyde
CID 86087627
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
3-bromo-4-(4-methylpentoxy)benzaldehyde
CID 83156913
3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514041
[3-bromo-4-(3-phenylpropoxy)phenyl]methanol
CID 63051637
3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde
CID 22683798
3-bromo-4-(3-phenylpropoxy)benzenesulfonamide
CID 43342283
3-bromo-4-(3-phenylpropoxy)benzohydrazide
CID 54793160
4-(10-bromodecoxy)-3-chlorobenzaldehyde
CID 134562516

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-phenylpentoxy)benzaldehyde?
The IUPAC name of 3-bromo-4-(5-phenylpentoxy)benzaldehyde (CID 87319543) is 3-bromo-4-(5-phenylpentoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-4-(5-phenylpentoxy)benzaldehyde?
The canonical SMILES for 3-bromo-4-(5-phenylpentoxy)benzaldehyde is O=Cc1ccc(OCCCCCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(5-phenylpentoxy)benzaldehyde?
The InChIKey is PBPOFFMKFIZSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c19-17-13-16(14-20)10-11-18(17)21-12-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2.
What are the key properties of 3-bromo-4-(5-phenylpentoxy)benzaldehyde?
3-bromo-4-(5-phenylpentoxy)benzaldehyde has a molecular weight of 347.25 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-phenylpentoxy)benzaldehyde is sourced from PubChem (CID 87319543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).