methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate

C20H18FNO6 — CID 7764445

IUPACmethyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H18FNO6/c1-27-20(26)14-4-8-16(9-5-14)22-18(24)12-28-19(25)11-10-17(23)13-2-6-15(21)7-3-13/h2-9H,10-12H2,1H3,(H,22,24)
InChIKeyZXZAWHTWTUDIFF-UHFFFAOYSA-N
MW387.36 g/mol
LogP2.76
Rot. Bonds8

About methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate

methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate (PubChem CID 7764445) has the molecular formula C20H18FNO6 and a molecular weight of 387.36 g/mol. Its IUPAC name is methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
PubChem CID7764445
Molecular FormulaC20H18FNO6
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Namemethyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H18FNO6/c1-27-20(26)14-4-8-16(9-5-14)22-18(24)12-28-19(25)11-10-17(23)13-2-6-15(21)7-3-13/h2-9H,10-12H2,1H3,(H,22,24)
InChIKeyZXZAWHTWTUDIFF-UHFFFAOYSA-N
XLogP2.76
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]benzoate
CID 8551955
[2-(4-fluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133158
methyl 2-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 2390831
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
CID 9067520
butyl 4-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 4219345
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 9200314
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564449
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967515
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
methyl 4-[[2-(3-phenylpropanoyloxy)acetyl]amino]benzoate
CID 7654687
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133149
3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860643

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate (CID 7764445) is methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate?
The InChIKey is ZXZAWHTWTUDIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO6/c1-27-20(26)14-4-8-16(9-5-14)22-18(24)12-28-19(25)11-10-17(23)13-2-6-15(21)7-3-13/h2-9H,10-12H2,1H3,(H,22,24).
What are the key properties of methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate has a molecular weight of 387.36 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7764445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).