3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid

C12H9FO4 — CID 170469715

IUPAC3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
SMILESCOC(=O)CC#Cc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H9FO4/c1-17-11(14)7-3-4-8-9(12(15)16)5-2-6-10(8)13/h2,5-6H,7H2,1H3,(H,15,16)
InChIKeyLQQUBWWLKVGEHW-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.44
Rot. Bonds2

About 3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid

3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid (PubChem CID 170469715) has the molecular formula C12H9FO4 and a molecular weight of 236.20 g/mol. Its IUPAC name is 3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
PubChem CID170469715
Molecular FormulaC12H9FO4
Molecular Weight236.20 g/mol
Exact Mass236.05
IUPAC Name3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
SMILESCOC(=O)CC#Cc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H9FO4/c1-17-11(14)7-3-4-8-9(12(15)16)5-2-6-10(8)13/h2,5-6H,7H2,1H3,(H,15,16)
InChIKeyLQQUBWWLKVGEHW-UHFFFAOYSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371
3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid
CID 81499070
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170470065
methyl 4-(2-formyl-6-hydroxyphenyl)but-3-ynoate
CID 170469314
3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid
CID 112612253
5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469915
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772
methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate
CID 170471785

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
The IUPAC name of 3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid (CID 170469715) is 3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
The canonical SMILES for 3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid is COC(=O)CC#Cc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
The InChIKey is LQQUBWWLKVGEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO4/c1-17-11(14)7-3-4-8-9(12(15)16)5-2-6-10(8)13/h2,5-6H,7H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid has a molecular weight of 236.20 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid is sourced from PubChem (CID 170469715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).