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

C14H15NO5 — CID 79726276

IUPAC4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
SMILESC#CCNC(=O)C(C)Oc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C14H15NO5/c1-4-7-15-13(16)9(2)20-12-8-10(14(17)18)5-6-11(12)19-3/h1,5-6,8-9H,7H2,2-3H3,(H,15,16)(H,17,18)
InChIKeySEXMODLKBZMXDS-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.91
Rot. Bonds6

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

4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid (PubChem CID 79726276) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
PubChem CID79726276
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
SMILESC#CCNC(=O)C(C)Oc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C14H15NO5/c1-4-7-15-13(16)9(2)20-12-8-10(14(17)18)5-6-11(12)19-3/h1,5-6,8-9H,7H2,2-3H3,(H,15,16)(H,17,18)
InChIKeySEXMODLKBZMXDS-UHFFFAOYSA-N
XLogP0.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 61320366
4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
CID 43113701
4-methoxy-3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43117185
2-[4-(aminomethyl)-2-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 60878492
2-(4-cyano-2-methoxyphenoxy)-N-prop-2-ynylpropanamide
CID 43112207
2-[2-methoxy-4-[1-(methylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide
CID 60882115
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
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-(2-ethoxy-4-formylphenoxy)-N-prop-2-ynylpropanamide
CID 43112291
2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 63320537
3-ethoxy-4-methoxy-N-prop-2-ynylbenzamide
CID 18109976

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid (CID 79726276) is 4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid is C#CCNC(=O)C(C)Oc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is SEXMODLKBZMXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-4-7-15-13(16)9(2)20-12-8-10(14(17)18)5-6-11(12)19-3/h1,5-6,8-9H,7H2,2-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid?
4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 79726276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).