[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C22H21FN2O5 — CID 7625861

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)c(F)c1
InChIInChI=1S/C22H21FN2O5/c1-13-4-9-20(19(23)10-13)24-21(26)12-29-22(27)16-5-7-17(8-6-16)28-11-18-14(2)25-30-15(18)3/h4-10H,11-12H2,1-3H3,(H,24,26)
InChIKeyCISPXLDTAXDPKC-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.11
Rot. Bonds7

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 7625861) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID7625861
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)c(F)c1
InChIInChI=1S/C22H21FN2O5/c1-13-4-9-20(19(23)10-13)24-21(26)12-29-22(27)16-5-7-17(8-6-16)28-11-18-14(2)25-30-15(18)3/h4-10H,11-12H2,1-3H3,(H,24,26)
InChIKeyCISPXLDTAXDPKC-UHFFFAOYSA-N
XLogP4.11
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240217
[2-(2-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240216
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548787
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate
CID 8863143
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211570
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2-fluoro-5-methylphenyl)benzamide
CID 34233334
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2635286
[2-(2-nitroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 29174647
[2-(3-ethylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625845
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2409547
methyl 3-[[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]amino]-4-fluorobenzoate
CID 30469213

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 7625861) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is CISPXLDTAXDPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-13-4-9-20(19(23)10-13)24-21(26)12-29-22(27)16-5-7-17(8-6-16)28-11-18-14(2)25-30-15(18)3/h4-10H,11-12H2,1-3H3,(H,24,26).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 412.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 7625861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).