3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde

C25H20ClNO3 — CID 88981237

IUPAC3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde
SMILESCc1cc(OCc2ccccc2)c(-c2onc(C)c2-c2cccc(C=O)c2)cc1Cl
InChIInChI=1S/C25H20ClNO3/c1-16-11-23(29-15-18-7-4-3-5-8-18)21(13-22(16)26)25-24(17(2)27-30-25)20-10-6-9-19(12-20)14-28/h3-14H,15H2,1-2H3
InChIKeyHDTTWPMPLJEENK-UHFFFAOYSA-N
MW417.89 g/mol
LogP6.67
Rot. Bonds6

About 3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde

3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde (PubChem CID 88981237) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is 3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde.

Molecular Properties

Compound Name3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde
PubChem CID88981237
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde
SMILESCc1cc(OCc2ccccc2)c(-c2onc(C)c2-c2cccc(C=O)c2)cc1Cl
InChIInChI=1S/C25H20ClNO3/c1-16-11-23(29-15-18-7-4-3-5-8-18)21(13-22(16)26)25-24(17(2)27-30-25)20-10-6-9-19(12-20)14-28/h3-14H,15H2,1-2H3
InChIKeyHDTTWPMPLJEENK-UHFFFAOYSA-N
XLogP6.67
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde?
The IUPAC name of 3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde (CID 88981237) is 3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde.
What is the SMILES notation for 3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde?
The canonical SMILES for 3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde is Cc1cc(OCc2ccccc2)c(-c2onc(C)c2-c2cccc(C=O)c2)cc1Cl.
What is the InChIKey of 3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde?
The InChIKey is HDTTWPMPLJEENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c1-16-11-23(29-15-18-7-4-3-5-8-18)21(13-22(16)26)25-24(17(2)27-30-25)20-10-6-9-19(12-20)14-28/h3-14H,15H2,1-2H3.
What are the key properties of 3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde?
3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde has a molecular weight of 417.89 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde is sourced from PubChem (CID 88981237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).