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

C22H16ClF2NO4 — CID 11510286

IUPAC4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)ccc1Oc1cccc(F)c1F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16ClF2NO4/c1-12(13-5-7-14(8-6-13)22(28)29)26-21(27)16-11-15(23)9-10-18(16)30-19-4-2-3-17(24)20(19)25/h2-12H,1H3,(H,26,27)(H,28,29)/t12-/m0/s1
InChIKeyZGFNLKCVKKEJKU-LBPRGKRZSA-N
MW431.82 g/mol
LogP5.60
Rot. Bonds6

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

4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid (PubChem CID 11510286) has the molecular formula C22H16ClF2NO4 and a molecular weight of 431.82 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid
PubChem CID11510286
Molecular FormulaC22H16ClF2NO4
Molecular Weight431.82 g/mol
Exact Mass431.07
IUPAC Name4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)ccc1Oc1cccc(F)c1F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16ClF2NO4/c1-12(13-5-7-14(8-6-13)22(28)29)26-21(27)16-11-15(23)9-10-18(16)30-19-4-2-3-17(24)20(19)25/h2-12H,1H3,(H,26,27)(H,28,29)/t12-/m0/s1
InChIKeyZGFNLKCVKKEJKU-LBPRGKRZSA-N
XLogP5.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.82
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 73016543
tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69418851
4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
CID 69346846
methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate
CID 68863815
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-[[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
4-chloro-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 26004040
5-chloro-2-[2-(2-fluorophenyl)ethoxy]-N-[(1S)-1-phenylethyl]benzamide
CID 141125141
4-[(1S)-1-[[5-chloro-2-(3,4-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11697738
4-chloro-2-(2,3-difluorophenoxy)benzoic acid
CID 63082872

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid (CID 11510286) is 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(Cl)ccc1Oc1cccc(F)c1F)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid?
The InChIKey is ZGFNLKCVKKEJKU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H16ClF2NO4/c1-12(13-5-7-14(8-6-13)22(28)29)26-21(27)16-11-15(23)9-10-18(16)30-19-4-2-3-17(24)20(19)25/h2-12H,1H3,(H,26,27)(H,28,29)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid has a molecular weight of 431.82 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 11510286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).