methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate

C14H16FNO5 — CID 34505734

IUPACmethyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C14H16FNO5/c1-3-21-13(18)7-6-12(17)16-9-4-5-11(15)10(8-9)14(19)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyUJACRRSTVVAECI-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.89
Rot. Bonds6

About methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate

methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate (PubChem CID 34505734) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate
PubChem CID34505734
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Namemethyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C14H16FNO5/c1-3-21-13(18)7-6-12(17)16-9-4-5-11(15)10(8-9)14(19)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyUJACRRSTVVAECI-UHFFFAOYSA-N
XLogP1.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate
CID 60849582
ethyl 5-(carbamothioylamino)-2-fluorobenzoate
CID 169356235
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
methyl 2-fluoro-5-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112686654
methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate
CID 79286322
ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate
CID 9088231
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
ethyl 4-(5-bromo-2-fluoroanilino)-4-oxobutanoate
CID 63938681
ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate
CID 60648232
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate (CID 34505734) is methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate is CCOC(=O)CCC(=O)Nc1ccc(F)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate?
The InChIKey is UJACRRSTVVAECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO5/c1-3-21-13(18)7-6-12(17)16-9-4-5-11(15)10(8-9)14(19)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate?
methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate has a molecular weight of 297.28 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate is sourced from PubChem (CID 34505734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).