4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid

C21H14ClF2NO4 — CID 58905326

IUPAC4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1F
InChIInChI=1S/C21H14ClF2NO4/c22-13-2-8-19(29-15-5-3-14(23)4-6-15)17(10-13)20(26)25-11-12-1-7-16(21(27)28)18(24)9-12/h1-10H,11H2,(H,25,26)(H,27,28)
InChIKeyNVAITMSSSGRWIM-UHFFFAOYSA-N
MW417.80 g/mol
LogP5.04
Rot. Bonds6

About 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid

4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid (PubChem CID 58905326) has the molecular formula C21H14ClF2NO4 and a molecular weight of 417.80 g/mol. Its IUPAC name is 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid
PubChem CID58905326
Molecular FormulaC21H14ClF2NO4
Molecular Weight417.80 g/mol
Exact Mass417.06
IUPAC Name4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1F
InChIInChI=1S/C21H14ClF2NO4/c22-13-2-8-19(29-15-5-3-14(23)4-6-15)17(10-13)20(26)25-11-12-1-7-16(21(27)28)18(24)9-12/h1-10H,11H2,(H,25,26)(H,27,28)
InChIKeyNVAITMSSSGRWIM-UHFFFAOYSA-N
XLogP5.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.80
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
CID 162055040
N-[[4-(1-aminoethenyl)phenyl]methyl]-5-chloro-2-(4-fluorophenoxy)benzamide
CID 143125922
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-5-chloro-2-(4-fluorophenoxy)benzamide
CID 155946391
N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-5-chloro-2-(4-fluorophenoxy)benzamide
CID 155948994
5-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methoxybenzamide
CID 100529367
2-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid
CID 141112094
methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
CID 154628595
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 30691396
2-amino-5-chloro-N-[(4-fluorophenyl)methyl]benzamide
CID 16792678
2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid
CID 122575722
N-[[3-chloro-4-(4-fluorophenoxy)phenyl]methyl]-2,4,6-trihydroxybenzamide
CID 139466938
5-chloro-N-[(3,4-difluorophenyl)methyl]-2-hydroxybenzamide
CID 60739890

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid (CID 58905326) is 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1F.
What is the InChIKey of 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid?
The InChIKey is NVAITMSSSGRWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2NO4/c22-13-2-8-19(29-15-5-3-14(23)4-6-15)17(10-13)20(26)25-11-12-1-7-16(21(27)28)18(24)9-12/h1-10H,11H2,(H,25,26)(H,27,28).
What are the key properties of 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid?
4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid has a molecular weight of 417.80 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 58905326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).