2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid

C16H12ClFN2O5 — CID 134095807

IUPAC2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid
SMILESO=C(COc1ccc(F)cc1Cl)NNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H12ClFN2O5/c17-12-7-9(18)5-6-13(12)25-8-14(21)19-20-15(22)10-3-1-2-4-11(10)16(23)24/h1-7H,8H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyWJRSWCKFZGPWTC-UHFFFAOYSA-N
MW366.73 g/mol
LogP2.02
Rot. Bonds5

About 2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid

2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid (PubChem CID 134095807) has the molecular formula C16H12ClFN2O5 and a molecular weight of 366.73 g/mol. Its IUPAC name is 2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid
PubChem CID134095807
Molecular FormulaC16H12ClFN2O5
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid
SMILESO=C(COc1ccc(F)cc1Cl)NNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H12ClFN2O5/c17-12-7-9(18)5-6-13(12)25-8-14(21)19-20-15(22)10-3-1-2-4-11(10)16(23)24/h1-7H,8H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyWJRSWCKFZGPWTC-UHFFFAOYSA-N
XLogP2.02
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-hydroxybenzohydrazide
CID 27698260
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-(4-fluorophenoxy)acetohydrazide
CID 9428452
2-(2-chloro-4-fluorophenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 46419749
2-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzoic acid
CID 5088878
2-(2-chloro-4-fluorophenoxy)-N'-[2-(2,6-dimethylphenoxy)acetyl]acetohydrazide
CID 9428415
2-(2-chloro-4-fluorophenoxy)-N'-[2-(2-fluorophenyl)sulfanylacetyl]acetohydrazide
CID 9428838
2-(2-chloro-4-fluorophenoxy)acetohydrazide
CID 3818760
4-fluoro-N'-[2-(2,4,5-trichlorophenoxy)acetyl]benzohydrazide
CID 7946113
N'-[2-(2-chlorophenoxy)acetyl]-2-pyrrol-1-ylbenzohydrazide
CID 9314043
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-propan-2-yloxybenzohydrazide
CID 17045697
2-(2-chloro-4-fluorophenoxy)-N-(2-chloroprop-2-enyl)acetamide
CID 115636624
N'-[2-(2-chlorophenoxy)acetyl]-2-(4-fluorophenoxy)acetohydrazide
CID 2561230

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid?
The IUPAC name of 2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid (CID 134095807) is 2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid is O=C(COc1ccc(F)cc1Cl)NNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid?
The InChIKey is WJRSWCKFZGPWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O5/c17-12-7-9(18)5-6-13(12)25-8-14(21)19-20-15(22)10-3-1-2-4-11(10)16(23)24/h1-7H,8H2,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid?
2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid has a molecular weight of 366.73 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid is sourced from PubChem (CID 134095807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).