[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

C22H20FNO6 — CID 2637493

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(F)cc2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C22H20FNO6/c1-13-18(14(2)30-24-13)11-28-20-9-6-16(10-21(20)27-3)22(26)29-12-19(25)15-4-7-17(23)8-5-15/h4-10H,11-12H2,1-3H3
InChIKeyUHJUCVBWVBFTPM-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.06
Rot. Bonds8

About [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (PubChem CID 2637493) has the molecular formula C22H20FNO6 and a molecular weight of 413.40 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
PubChem CID2637493
Molecular FormulaC22H20FNO6
Molecular Weight413.40 g/mol
Exact Mass413.13
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(F)cc2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C22H20FNO6/c1-13-18(14(2)30-24-13)11-28-20-9-6-16(10-21(20)27-3)22(26)29-12-19(25)15-4-7-17(23)8-5-15/h4-10H,11-12H2,1-3H3
InChIKeyUHJUCVBWVBFTPM-UHFFFAOYSA-N
XLogP4.06
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate with MolForge

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 24518547
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
CID 41237251
(2-fluorophenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 8524767
[2-(tert-butylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2537486
[2-(1H-indol-3-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 4311895
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2537436
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2537717
2-(4-methoxyphenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 5244662
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 8524743
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 55400424
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2637498
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4797668

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (CID 2637493) is [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)c2ccc(F)cc2)ccc1OCc1c(C)noc1C.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The InChIKey is UHJUCVBWVBFTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO6/c1-13-18(14(2)30-24-13)11-28-20-9-6-16(10-21(20)27-3)22(26)29-12-19(25)15-4-7-17(23)8-5-15/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate has a molecular weight of 413.40 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 2637493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).