2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde

C21H20ClNO4 — CID 142810912

IUPAC2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde
SMILESCC(C)OCc1coc(-c2cc(Cl)ccc2OC(C=O)c2ccccc2)n1
InChIInChI=1S/C21H20ClNO4/c1-14(2)25-12-17-13-26-21(23-17)18-10-16(22)8-9-19(18)27-20(11-24)15-6-4-3-5-7-15/h3-11,13-14,20H,12H2,1-2H3
InChIKeyZEIGOSUZORWNFR-UHFFFAOYSA-N
MW385.85 g/mol
LogP5.24
Rot. Bonds8

About 2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde

2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde (PubChem CID 142810912) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde
PubChem CID142810912
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde
SMILESCC(C)OCc1coc(-c2cc(Cl)ccc2OC(C=O)c2ccccc2)n1
InChIInChI=1S/C21H20ClNO4/c1-14(2)25-12-17-13-26-21(23-17)18-10-16(22)8-9-19(18)27-20(11-24)15-6-4-3-5-7-15/h3-11,13-14,20H,12H2,1-2H3
InChIKeyZEIGOSUZORWNFR-UHFFFAOYSA-N
XLogP5.24
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.85
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde?
The IUPAC name of 2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde (CID 142810912) is 2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde.
What is the SMILES notation for 2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde?
The canonical SMILES for 2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde is CC(C)OCc1coc(-c2cc(Cl)ccc2OC(C=O)c2ccccc2)n1.
What is the InChIKey of 2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde?
The InChIKey is ZEIGOSUZORWNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-14(2)25-12-17-13-26-21(23-17)18-10-16(22)8-9-19(18)27-20(11-24)15-6-4-3-5-7-15/h3-11,13-14,20H,12H2,1-2H3.
What are the key properties of 2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde?
2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde has a molecular weight of 385.85 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde is sourced from PubChem (CID 142810912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).