3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate

C17H14FNO5 — CID 46860643

IUPAC3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C17H14FNO5/c1-23-16(21)11-3-2-4-12(9-11)17(22)24-10-15(20)19-14-7-5-13(18)6-8-14/h2-9H,10H2,1H3,(H,19,20)
InChIKeyJVWWLVJMZVISIB-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.41
Rot. Bonds5

About 3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate

3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 46860643) has the molecular formula C17H14FNO5 and a molecular weight of 331.30 g/mol. Its IUPAC name is 3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID46860643
Molecular FormulaC17H14FNO5
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C17H14FNO5/c1-23-16(21)11-3-2-4-12(9-11)17(22)24-10-15(20)19-14-7-5-13(18)6-8-14/h2-9H,10H2,1H3,(H,19,20)
InChIKeyJVWWLVJMZVISIB-UHFFFAOYSA-N
XLogP2.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860645
3-O-[2-(4-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860632
[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29312667
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
[2-(4-acetylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2427007
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
[2-(4-fluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606526
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-oxo-2-(4-phenylanilino)ethyl] 3-fluorobenzoate
CID 8611982
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate (CID 46860643) is 3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of 3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is JVWWLVJMZVISIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO5/c1-23-16(21)11-3-2-4-12(9-11)17(22)24-10-15(20)19-14-7-5-13(18)6-8-14/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 331.30 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 46860643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).