3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid

C17H16FNO5 — CID 3976698

IUPAC3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H16FNO5/c1-2-23-15-9-11(17(21)22)3-8-14(15)24-10-16(20)19-13-6-4-12(18)5-7-13/h3-9H,2,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyTYVUEUKQFWNQIO-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.94
Rot. Bonds7

About 3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid

3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid (PubChem CID 3976698) has the molecular formula C17H16FNO5 and a molecular weight of 333.32 g/mol. Its IUPAC name is 3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
PubChem CID3976698
Molecular FormulaC17H16FNO5
Molecular Weight333.32 g/mol
Exact Mass333.10
IUPAC Name3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H16FNO5/c1-2-23-15-9-11(17(21)22)3-8-14(15)24-10-16(20)19-13-6-4-12(18)5-7-13/h3-9H,2,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyTYVUEUKQFWNQIO-UHFFFAOYSA-N
XLogP2.94
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
N'-[(Z)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126270834
2-(2,4-difluorophenoxy)-N-(4-fluorophenyl)acetamide
CID 580280
3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 900818
4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539562
N-(4-tert-butylphenyl)-2-(2-ethoxyphenoxy)acetamide
CID 7914312
N-(4-ethoxy-3-fluorophenyl)-2-(2-fluorophenoxy)acetamide
CID 110777396
N-(4-ethoxyphenyl)-4-[[2-(4-fluorophenoxy)acetyl]amino]benzamide
CID 26218143
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
2-(2-ethoxyphenoxy)-N-(4-methylsulfanylphenyl)acetamide
CID 24581463
2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 5201781
4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 4176500

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid (CID 3976698) is 3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid is CCOc1cc(C(=O)O)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid?
The InChIKey is TYVUEUKQFWNQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5/c1-2-23-15-9-11(17(21)22)3-8-14(15)24-10-16(20)19-13-6-4-12(18)5-7-13/h3-9H,2,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid?
3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid has a molecular weight of 333.32 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 3976698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).