3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal

C19H22O2 — CID 117453947

IUPAC3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal
SMILESCc1cc(C(C)CC=O)cc(C)c1OCc1ccccc1
InChIInChI=1S/C19H22O2/c1-14(9-10-20)18-11-15(2)19(16(3)12-18)21-13-17-7-5-4-6-8-17/h4-8,10-12,14H,9,13H2,1-3H3
InChIKeyKTNBOATTWMWUKL-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.57
Rot. Bonds6

About 3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal

3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal (PubChem CID 117453947) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal
PubChem CID117453947
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal
SMILESCc1cc(C(C)CC=O)cc(C)c1OCc1ccccc1
InChIInChI=1S/C19H22O2/c1-14(9-10-20)18-11-15(2)19(16(3)12-18)21-13-17-7-5-4-6-8-17/h4-8,10-12,14H,9,13H2,1-3H3
InChIKeyKTNBOATTWMWUKL-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.57
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

1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
CID 171214379
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214381
1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)ethanamine
CID 117402181
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171234012
(3R)-3-phenylbutanal
CID 10877278
(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171234044
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312680
3-[2,4-bis(phenylmethoxy)phenyl]butanal
CID 138513595
ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171251177

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal?
The IUPAC name of 3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal (CID 117453947) is 3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal.
What is the SMILES notation for 3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal?
The canonical SMILES for 3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal is Cc1cc(C(C)CC=O)cc(C)c1OCc1ccccc1.
What is the InChIKey of 3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal?
The InChIKey is KTNBOATTWMWUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-14(9-10-20)18-11-15(2)19(16(3)12-18)21-13-17-7-5-4-6-8-17/h4-8,10-12,14H,9,13H2,1-3H3.
What are the key properties of 3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal?
3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal has a molecular weight of 282.38 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal is sourced from PubChem (CID 117453947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).