4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid

C17H16FNO6 — CID 99989728

IUPAC4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C17H16FNO6/c1-23-13-7-10(17(21)22)8-14(24-2)16(13)25-9-15(20)19-12-6-4-3-5-11(12)18/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyWIEFYZNHGRRYCJ-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.56
Rot. Bonds7

About 4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid

4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid (PubChem CID 99989728) has the molecular formula C17H16FNO6 and a molecular weight of 349.31 g/mol. Its IUPAC name is 4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid
PubChem CID99989728
Molecular FormulaC17H16FNO6
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C17H16FNO6/c1-23-13-7-10(17(21)22)8-14(24-2)16(13)25-9-15(20)19-12-6-4-3-5-11(12)18/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyWIEFYZNHGRRYCJ-UHFFFAOYSA-N
XLogP2.56
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluorophenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 2558525
2-[2-chloro-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 2211577
3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 45447437
2-(4-cyano-2-methoxyphenoxy)-N-(2-fluorophenyl)acetamide
CID 2492568
N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 4257932
[2-(2-fluoroanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253841
5-[[2-(2-methoxyphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 880340
N-(2-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2710290
N-(2-fluorophenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 109008378
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566490
2-(2,6-dimethoxy-4-methylphenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 2109337

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid (CID 99989728) is 4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1OCC(=O)Nc1ccccc1F.
What is the InChIKey of 4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid?
The InChIKey is WIEFYZNHGRRYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO6/c1-23-13-7-10(17(21)22)8-14(24-2)16(13)25-9-15(20)19-12-6-4-3-5-11(12)18/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid?
4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid has a molecular weight of 349.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 99989728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).