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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Related Compounds

2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540680
N-[[2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288094
4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate
CID 162055539
(2-phenyl-1,3-oxazol-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 31711430
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
CID 142810900
N-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2,2-diphenylethanamine
CID 56662118
2-(2-butan-2-yloxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 167987422
4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 38931160
4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
CID 162092870
2-[2-(4-methyl-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid
CID 23540496
(E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal
CID 174566113
3-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468509

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).