[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate

C22H22FNO4 — CID 8975152

IUPAC[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate
SMILESCc1c(COC(=O)c2ccc(COC(C)C)cc2)noc1-c1ccc(F)cc1
InChIInChI=1S/C22H22FNO4/c1-14(2)26-12-16-4-6-18(7-5-16)22(25)27-13-20-15(3)21(28-24-20)17-8-10-19(23)11-9-17/h4-11,14H,12-13H2,1-3H3
InChIKeyUDFZDAHFMKEHMG-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.07
Rot. Bonds7

About [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8975152) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate
PubChem CID8975152
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate
SMILESCc1c(COC(=O)c2ccc(COC(C)C)cc2)noc1-c1ccc(F)cc1
InChIInChI=1S/C22H22FNO4/c1-14(2)26-12-16-4-6-18(7-5-16)22(25)27-13-20-15(3)21(28-24-20)17-8-10-19(23)11-9-17/h4-11,14H,12-13H2,1-3H3
InChIKeyUDFZDAHFMKEHMG-UHFFFAOYSA-N
XLogP5.07
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 8879863
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-chlorobenzoate
CID 8648003
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate
CID 8648020
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 8751595
methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate
CID 8848903
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8749844
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8972210
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9124039
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-methylbenzoyl)amino]acetate
CID 8743878
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8942361
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 8942839
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-naphthalen-2-yloxyacetate
CID 8741934

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate (CID 8975152) is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate is Cc1c(COC(=O)c2ccc(COC(C)C)cc2)noc1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is UDFZDAHFMKEHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-14(2)26-12-16-4-6-18(7-5-16)22(25)27-13-20-15(3)21(28-24-20)17-8-10-19(23)11-9-17/h4-11,14H,12-13H2,1-3H3.
What are the key properties of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate?
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 383.42 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8975152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).