3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid

C13H12ClNO4 — CID 61320366

IUPAC3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
SMILESC#CCNC(=O)C(C)Oc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H12ClNO4/c1-3-6-15-12(16)8(2)19-11-5-4-9(13(17)18)7-10(11)14/h1,4-5,7-8H,6H2,2H3,(H,15,16)(H,17,18)
InChIKeyUXLPHMVETJAOMN-UHFFFAOYSA-N
MW281.69 g/mol
LogP1.55
Rot. Bonds5

About 3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid

3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid (PubChem CID 61320366) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is 3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
PubChem CID61320366
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
SMILESC#CCNC(=O)C(C)Oc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H12ClNO4/c1-3-6-15-12(16)8(2)19-11-5-4-9(13(17)18)7-10(11)14/h1,4-5,7-8H,6H2,2H3,(H,15,16)(H,17,18)
InChIKeyUXLPHMVETJAOMN-UHFFFAOYSA-N
XLogP1.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 79726276
3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914643
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 96533534
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
2-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-ynylpropanamide
CID 134038041
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide
CID 62074412
4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid
CID 107673535
3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid
CID 55200795
2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 63320537
3-[2-(2,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66165822
4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
CID 43239301
2-(4-cyano-2-methoxyphenoxy)-N-prop-2-ynylpropanamide
CID 43112207

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid (CID 61320366) is 3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid is C#CCNC(=O)C(C)Oc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is UXLPHMVETJAOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-3-6-15-12(16)8(2)19-11-5-4-9(13(17)18)7-10(11)14/h1,4-5,7-8H,6H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid?
3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid has a molecular weight of 281.69 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 61320366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).