4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid

C22H17ClFNO4 — CID 73016543

IUPAC4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(Cl)ccc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H17ClFNO4/c1-13(14-5-7-15(8-6-14)22(27)28)25-21(26)19-11-16(23)9-10-20(19)29-18-4-2-3-17(24)12-18/h2-13H,1H3,(H,25,26)(H,27,28)
InChIKeyHXOWIUWRSXNBNJ-UHFFFAOYSA-N
MW413.83 g/mol
LogP5.46
Rot. Bonds6

About 4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid

4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid (PubChem CID 73016543) has the molecular formula C22H17ClFNO4 and a molecular weight of 413.83 g/mol. Its IUPAC name is 4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
PubChem CID73016543
Molecular FormulaC22H17ClFNO4
Molecular Weight413.83 g/mol
Exact Mass413.08
IUPAC Name4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(Cl)ccc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H17ClFNO4/c1-13(14-5-7-15(8-6-14)22(27)28)25-21(26)19-11-16(23)9-10-20(19)29-18-4-2-3-17(24)12-18/h2-13H,1H3,(H,25,26)(H,27,28)
InChIKeyHXOWIUWRSXNBNJ-UHFFFAOYSA-N
XLogP5.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.83
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate
CID 158637279
4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 11510286
5-chloro-N-[(1S)-1-[4-[(3-chlorophenyl)sulfonylcarbamoyl]phenyl]ethyl]-2-(3-fluorophenoxy)pyridine-3-carboxamide;4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 159540861
4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
CID 69346846
4-[(1S)-1-[[5-chloro-2-(3,4-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11697738
4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11539652
4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 70328500
methyl 4-[(1S)-1-[[5-chloro-2-[(5-fluoro-2-pyridinyl)oxy]benzoyl]amino]ethyl]benzoate
CID 69415880
5-chloro-2-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92538270
5-chloro-2-[(2,4-difluorophenoxy)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 141125072
4-chloro-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 26004040
4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 75290936

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid (CID 73016543) is 4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid is CC(NC(=O)c1cc(Cl)ccc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid?
The InChIKey is HXOWIUWRSXNBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO4/c1-13(14-5-7-15(8-6-14)22(27)28)25-21(26)19-11-16(23)9-10-20(19)29-18-4-2-3-17(24)12-18/h2-13H,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid?
4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid has a molecular weight of 413.83 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 73016543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).