4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid

C23H18ClF2NO4 — CID 69346846

IUPAC4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(Cl)ccc1COc1c(F)cccc1F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18ClF2NO4/c1-13(14-5-7-15(8-6-14)23(29)30)27-22(28)18-11-17(24)10-9-16(18)12-31-21-19(25)3-2-4-20(21)26/h2-11,13H,12H2,1H3,(H,27,28)(H,29,30)
InChIKeyKMCGRMBZIGFFJO-UHFFFAOYSA-N
MW445.85 g/mol
LogP5.39
Rot. Bonds7

About 4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid

4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid (PubChem CID 69346846) has the molecular formula C23H18ClF2NO4 and a molecular weight of 445.85 g/mol. Its IUPAC name is 4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
PubChem CID69346846
Molecular FormulaC23H18ClF2NO4
Molecular Weight445.85 g/mol
Exact Mass445.09
IUPAC Name4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(Cl)ccc1COc1c(F)cccc1F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18ClF2NO4/c1-13(14-5-7-15(8-6-14)23(29)30)27-22(28)18-11-17(24)10-9-16(18)12-31-21-19(25)3-2-4-20(21)26/h2-11,13H,12H2,1H3,(H,27,28)(H,29,30)
InChIKeyKMCGRMBZIGFFJO-UHFFFAOYSA-N
XLogP5.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.85
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate
CID 68863815
4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 11510286
5-chloro-2-[(2,4-difluorophenoxy)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 141125072
4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 70328500
4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 73016543
methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate
CID 68863389
4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 75290936
4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905391
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
5-chloro-2-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92538270
5-chloro-N-[1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 60674500

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid (CID 69346846) is 4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid is CC(NC(=O)c1cc(Cl)ccc1COc1c(F)cccc1F)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid?
The InChIKey is KMCGRMBZIGFFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2NO4/c1-13(14-5-7-15(8-6-14)23(29)30)27-22(28)18-11-17(24)10-9-16(18)12-31-21-19(25)3-2-4-20(21)26/h2-11,13H,12H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid?
4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid has a molecular weight of 445.85 g/mol, XLogP of 5.39, 7 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-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 69346846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).