2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde

C19H22O3 — CID 2231461

IUPAC2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde
SMILESCC[C@H](C)c1ccc(OCCOc2ccccc2C=O)cc1
InChIInChI=1S/C19H22O3/c1-3-15(2)16-8-10-18(11-9-16)21-12-13-22-19-7-5-4-6-17(19)14-20/h4-11,14-15H,3,12-13H2,1-2H3/t15-/m0/s1
InChIKeyMVBVSYADZNWBID-HNNXBMFYSA-N
MW298.38 g/mol
LogP4.47
Rot. Bonds8

About 2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde

2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde (PubChem CID 2231461) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde
PubChem CID2231461
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde
SMILESCC[C@H](C)c1ccc(OCCOc2ccccc2C=O)cc1
InChIInChI=1S/C19H22O3/c1-3-15(2)16-8-10-18(11-9-16)21-12-13-22-19-7-5-4-6-17(19)14-20/h4-11,14-15H,3,12-13H2,1-2H3/t15-/m0/s1
InChIKeyMVBVSYADZNWBID-HNNXBMFYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]benzaldehyde
CID 11389108
(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012070
[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3572601
5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2907307
2-(3-phenoxypropoxy)benzaldehyde
CID 60665355
5-butan-2-yl-2-(2-phenylethoxy)benzaldehyde
CID 54795214
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde?
The IUPAC name of 2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde (CID 2231461) is 2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde?
The canonical SMILES for 2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde is CC[C@H](C)c1ccc(OCCOc2ccccc2C=O)cc1.
What is the InChIKey of 2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde?
The InChIKey is MVBVSYADZNWBID-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22O3/c1-3-15(2)16-8-10-18(11-9-16)21-12-13-22-19-7-5-4-6-17(19)14-20/h4-11,14-15H,3,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde?
2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde has a molecular weight of 298.38 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde is sourced from PubChem (CID 2231461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).