2-(1-phenoxybutyl)benzaldehyde

C17H18O2 — CID 174592510

IUPAC2-(1-phenoxybutyl)benzaldehyde
SMILESCCCC(Oc1ccccc1)c1ccccc1C=O
InChIInChI=1S/C17H18O2/c1-2-8-17(19-15-10-4-3-5-11-15)16-12-7-6-9-14(16)13-18/h3-7,9-13,17H,2,8H2,1H3
InChIKeyIMIMZUBSVBVHEP-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.42
Rot. Bonds6

About 2-(1-phenoxybutyl)benzaldehyde

2-(1-phenoxybutyl)benzaldehyde (PubChem CID 174592510) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(1-phenoxybutyl)benzaldehyde.

Molecular Properties

Compound Name2-(1-phenoxybutyl)benzaldehyde
PubChem CID174592510
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name2-(1-phenoxybutyl)benzaldehyde
SMILESCCCC(Oc1ccccc1)c1ccccc1C=O
InChIInChI=1S/C17H18O2/c1-2-8-17(19-15-10-4-3-5-11-15)16-12-7-6-9-14(16)13-18/h3-7,9-13,17H,2,8H2,1H3
InChIKeyIMIMZUBSVBVHEP-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-phenoxybutyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-phenoxybutyl)phenol
CID 67180489
2-(7-methylnonan-4-yl)benzaldehyde
CID 143620892
2-(1,2-dimethoxyethyl)benzaldehyde
CID 117275927
2-amino-2-[4-chloro-2-(1-phenoxybutyl)phenyl]-2-hydroxyacetaldehyde
CID 174646596
3-methylhexan-2-yloxybenzene
CID 150585965
2-(1-hydroxypropyl)benzaldehyde
CID 22057055
1-methyl-4-(1-phenylbutoxy)benzene
CID 59718095
[(3S)-hex-1-en-3-yl]oxybenzene
CID 100974430
2-phenoxyundecanal
CID 57130450
3-(2-methoxyphenyl)-3-phenoxypropan-1-amine
CID 112501709
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
2-(2,4-dimethylpentan-3-yl)benzaldehyde
CID 21290471

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenoxybutyl)benzaldehyde?
The IUPAC name of 2-(1-phenoxybutyl)benzaldehyde (CID 174592510) is 2-(1-phenoxybutyl)benzaldehyde.
What is the SMILES notation for 2-(1-phenoxybutyl)benzaldehyde?
The canonical SMILES for 2-(1-phenoxybutyl)benzaldehyde is CCCC(Oc1ccccc1)c1ccccc1C=O.
What is the InChIKey of 2-(1-phenoxybutyl)benzaldehyde?
The InChIKey is IMIMZUBSVBVHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-2-8-17(19-15-10-4-3-5-11-15)16-12-7-6-9-14(16)13-18/h3-7,9-13,17H,2,8H2,1H3.
What are the key properties of 2-(1-phenoxybutyl)benzaldehyde?
2-(1-phenoxybutyl)benzaldehyde has a molecular weight of 254.33 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenoxybutyl)benzaldehyde is sourced from PubChem (CID 174592510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).