2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal

C24H27NO4 — CID 89295587

IUPAC2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal
SMILESCCC(C)(C=O)Oc1ccc(OCCCc2cc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C24H27NO4/c1-4-24(3,17-26)28-21-13-11-20(12-14-21)27-15-5-6-22-16-23(25-29-22)19-9-7-18(2)8-10-19/h7-14,16-17H,4-6,15H2,1-3H3
InChIKeyHUTNCBGQAGENPM-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.41
Rot. Bonds10

About 2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal

2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal (PubChem CID 89295587) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal
PubChem CID89295587
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal
SMILESCCC(C)(C=O)Oc1ccc(OCCCc2cc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C24H27NO4/c1-4-24(3,17-26)28-21-13-11-20(12-14-21)27-15-5-6-22-16-23(25-29-22)19-9-7-18(2)8-10-19/h7-14,16-17H,4-6,15H2,1-3H3
InChIKeyHUTNCBGQAGENPM-UHFFFAOYSA-N
XLogP5.41
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal?
The IUPAC name of 2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal (CID 89295587) is 2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal.
What is the SMILES notation for 2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal?
The canonical SMILES for 2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal is CCC(C)(C=O)Oc1ccc(OCCCc2cc(-c3ccc(C)cc3)no2)cc1.
What is the InChIKey of 2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal?
The InChIKey is HUTNCBGQAGENPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-4-24(3,17-26)28-21-13-11-20(12-14-21)27-15-5-6-22-16-23(25-29-22)19-9-7-18(2)8-10-19/h7-14,16-17H,4-6,15H2,1-3H3.
What are the key properties of 2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal?
2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal has a molecular weight of 393.48 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal is sourced from PubChem (CID 89295587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).