4-(3-phenylbutoxy)benzaldehyde

C17H18O2 — CID 87224649

IUPAC4-(3-phenylbutoxy)benzaldehyde
SMILESCC(CCOc1ccc(C=O)cc1)c1ccccc1
InChIInChI=1S/C17H18O2/c1-14(16-5-3-2-4-6-16)11-12-19-17-9-7-15(13-18)8-10-17/h2-10,13-14H,11-12H2,1H3
InChIKeyZHSGDLIXOOLBOI-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.07
Rot. Bonds6

About 4-(3-phenylbutoxy)benzaldehyde

4-(3-phenylbutoxy)benzaldehyde (PubChem CID 87224649) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(3-phenylbutoxy)benzaldehyde.

Molecular Properties

Compound Name4-(3-phenylbutoxy)benzaldehyde
PubChem CID87224649
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name4-(3-phenylbutoxy)benzaldehyde
SMILESCC(CCOc1ccc(C=O)cc1)c1ccccc1
InChIInChI=1S/C17H18O2/c1-14(16-5-3-2-4-6-16)11-12-19-17-9-7-15(13-18)8-10-17/h2-10,13-14H,11-12H2,1H3
InChIKeyZHSGDLIXOOLBOI-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-phenylpentoxy)naphthalene-2-carbaldehyde
CID 86087676
4-(4-formylphenoxy)butyl-triphenylphosphanium bromide
CID 159011152
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde
CID 143115067
ethane;4-(2-methylpropoxy)benzaldehyde
CID 143325995
4-(4-formylphenyl)pentanoic acid
CID 23962618
4-(2-phosphanylethoxy)benzaldehyde
CID 143962429
4-(2-fluoroethoxy)benzaldehyde
CID 15058649
4-icosoxybenzaldehyde
CID 23127488
1-(4-methylpentoxy)-4-[(E)-2-phenylethenyl]benzene
CID 118960625
2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde
CID 2231461

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylbutoxy)benzaldehyde?
The IUPAC name of 4-(3-phenylbutoxy)benzaldehyde (CID 87224649) is 4-(3-phenylbutoxy)benzaldehyde.
What is the SMILES notation for 4-(3-phenylbutoxy)benzaldehyde?
The canonical SMILES for 4-(3-phenylbutoxy)benzaldehyde is CC(CCOc1ccc(C=O)cc1)c1ccccc1.
What is the InChIKey of 4-(3-phenylbutoxy)benzaldehyde?
The InChIKey is ZHSGDLIXOOLBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-14(16-5-3-2-4-6-16)11-12-19-17-9-7-15(13-18)8-10-17/h2-10,13-14H,11-12H2,1H3.
What are the key properties of 4-(3-phenylbutoxy)benzaldehyde?
4-(3-phenylbutoxy)benzaldehyde has a molecular weight of 254.33 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylbutoxy)benzaldehyde is sourced from PubChem (CID 87224649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).