4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde

C28H28N2O4 — CID 87720668

IUPAC4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde
SMILESCN(CCCOc1ccc(C=O)cc1)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C28H28N2O4/c1-30(17-8-18-33-25-15-13-22(21-31)14-16-25)20-26-19-29-27(34-26)28(32,23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-16,19,21,32H,8,17-18,20H2,1H3
InChIKeyFEPBWVBZZYQLPR-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.67
Rot. Bonds11

About 4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde

4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde (PubChem CID 87720668) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde
PubChem CID87720668
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde
SMILESCN(CCCOc1ccc(C=O)cc1)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C28H28N2O4/c1-30(17-8-18-33-25-15-13-22(21-31)14-16-25)20-26-19-29-27(34-26)28(32,23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-16,19,21,32H,8,17-18,20H2,1H3
InChIKeyFEPBWVBZZYQLPR-UHFFFAOYSA-N
XLogP4.67
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde?
The IUPAC name of 4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde (CID 87720668) is 4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde.
What is the SMILES notation for 4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde?
The canonical SMILES for 4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde is CN(CCCOc1ccc(C=O)cc1)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1.
What is the InChIKey of 4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde?
The InChIKey is FEPBWVBZZYQLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-30(17-8-18-33-25-15-13-22(21-31)14-16-25)20-26-19-29-27(34-26)28(32,23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-16,19,21,32H,8,17-18,20H2,1H3.
What are the key properties of 4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde?
4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde has a molecular weight of 456.54 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde is sourced from PubChem (CID 87720668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).