[2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

C17H15FN2O5 — CID 8678537

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C17H15FN2O5/c18-12-2-1-3-13(8-12)20-16(22)10-25-17(23)11-4-6-14(7-5-11)24-9-15(19)21/h1-8H,9-10H2,(H2,19,21)(H,20,22)
InChIKeyWDHBCXAOZGHXSC-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.49
Rot. Bonds7

About [2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

[2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 8678537) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID8678537
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C17H15FN2O5/c18-12-2-1-3-13(8-12)20-16(22)10-25-17(23)11-4-6-14(7-5-11)24-9-15(19)21/h1-8H,9-10H2,(H2,19,21)(H,20,22)
InChIKeyWDHBCXAOZGHXSC-UHFFFAOYSA-N
XLogP1.49
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3-fluoroanilino)-2-oxoethoxy]benzamide
CID 7931240
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678401
[2-(3-fluoroanilino)-2-oxoethyl] 3,5-dibromo-4-hydroxybenzoate
CID 75433817
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859628
(3-fluorophenyl)methyl 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538887
[2-(3-fluoroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515125
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
ethyl 4-[[2-(3-fluorophenoxy)acetyl]amino]benzoate
CID 26636676
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2407813

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (CID 8678537) is [2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is NC(=O)COc1ccc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is WDHBCXAOZGHXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5/c18-12-2-1-3-13(8-12)20-16(22)10-25-17(23)11-4-6-14(7-5-11)24-9-15(19)21/h1-8H,9-10H2,(H2,19,21)(H,20,22).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
[2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 346.31 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 8678537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).