3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid

C17H15ClFNO4 — CID 67175046

IUPAC3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid
SMILESCC(=O)CN(COc1ccc(Cl)c(F)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H15ClFNO4/c1-11(21)9-20(13-4-2-3-12(7-13)17(22)23)10-24-14-5-6-15(18)16(19)8-14/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyDRCYEVBSIPWSSP-UHFFFAOYSA-N
MW351.76 g/mol
LogP3.61
Rot. Bonds7

About 3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid

3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid (PubChem CID 67175046) has the molecular formula C17H15ClFNO4 and a molecular weight of 351.76 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid
PubChem CID67175046
Molecular FormulaC17H15ClFNO4
Molecular Weight351.76 g/mol
Exact Mass351.07
IUPAC Name3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid
SMILESCC(=O)CN(COc1ccc(Cl)c(F)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H15ClFNO4/c1-11(21)9-20(13-4-2-3-12(7-13)17(22)23)10-24-14-5-6-15(18)16(19)8-14/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyDRCYEVBSIPWSSP-UHFFFAOYSA-N
XLogP3.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67174692
3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67174941
3-[(4-chloro-2-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid
CID 67174813
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67175821
3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67175101
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
3-(4-chloro-N-methylanilino)benzoic acid
CID 117029301
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
4-chloro-3-fluorobenzoic acid
CID 2736536
3-(2-chloro-N-methylanilino)benzoic acid
CID 117029299
1-(4-chloro-3-fluorophenoxy)-3-phenylpropan-2-one
CID 82716660
3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid
CID 53228147

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid?
The IUPAC name of 3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid (CID 67175046) is 3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid?
The canonical SMILES for 3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid is CC(=O)CN(COc1ccc(Cl)c(F)c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid?
The InChIKey is DRCYEVBSIPWSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO4/c1-11(21)9-20(13-4-2-3-12(7-13)17(22)23)10-24-14-5-6-15(18)16(19)8-14/h2-8H,9-10H2,1H3,(H,22,23).
What are the key properties of 3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid?
3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid has a molecular weight of 351.76 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid is sourced from PubChem (CID 67175046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).