2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid

C13H16ClNO4 — CID 114320340

IUPAC2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
SMILESCC(C)NC(=O)C(C)Oc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-7(2)15-12(16)8(3)19-10-6-4-5-9(14)11(10)13(17)18/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyRQKFOIJLIMYFNU-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.33
Rot. Bonds5

About 2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid

2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid (PubChem CID 114320340) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
PubChem CID114320340
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
SMILESCC(C)NC(=O)C(C)Oc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-7(2)15-12(16)8(3)19-10-6-4-5-9(14)11(10)13(17)18/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyRQKFOIJLIMYFNU-UHFFFAOYSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-propan-2-yloxybenzoic acid
CID 28604889
2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propan-2-ylpropanamide
CID 113276915
2-(3-chloro-2-cyanophenoxy)-N-propan-2-ylpropanamide
CID 113277246
2-[3-chloro-2-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 114318673
2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide
CID 114321561
2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 82826497
(2R)-2-[2-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 54990962
(2S)-2-(2-chlorophenoxy)-N-[(1R)-1-phenylethyl]propanamide
CID 42563640
2-(2-chlorophenoxy)-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 43058809
2-chloro-6-(2-methylpropoxy)benzoic acid
CID 19005159
2-(2,3-dichlorophenoxy)-N-(1,5-dihydroxypentan-2-yl)propanamide
CID 119040450
(2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61137417

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid (CID 114320340) is 2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid is CC(C)NC(=O)C(C)Oc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is RQKFOIJLIMYFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-7(2)15-12(16)8(3)19-10-6-4-5-9(14)11(10)13(17)18/h4-8H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid?
2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 114320340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).