2-(but-3-enoxymethyl)-4-fluorobenzoic acid

C12H13FO3 — CID 107908390

IUPAC2-(but-3-enoxymethyl)-4-fluorobenzoic acid
SMILESC=CCCOCc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H13FO3/c1-2-3-6-16-8-9-7-10(13)4-5-11(9)12(14)15/h2,4-5,7H,1,3,6,8H2,(H,14,15)
InChIKeyRZIFLEUWTHRZES-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.62
Rot. Bonds6

About 2-(but-3-enoxymethyl)-4-fluorobenzoic acid

2-(but-3-enoxymethyl)-4-fluorobenzoic acid (PubChem CID 107908390) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 2-(but-3-enoxymethyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(but-3-enoxymethyl)-4-fluorobenzoic acid
PubChem CID107908390
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name2-(but-3-enoxymethyl)-4-fluorobenzoic acid
SMILESC=CCCOCc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H13FO3/c1-2-3-6-16-8-9-7-10(13)4-5-11(9)12(14)15/h2,4-5,7H,1,3,6,8H2,(H,14,15)
InChIKeyRZIFLEUWTHRZES-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(but-3-ynoxymethyl)-4-fluorobenzoic acid
CID 107908800
4-fluoro-2-(phenylmethoxymethyl)benzoic acid
CID 107908401
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
4-(but-3-enoxymethyl)-3-chlorobenzoic acid
CID 102670104
2-ethyl-4-fluorobenzoic acid
CID 22101376
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 107908427
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid
CID 120695948
4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid
CID 106405084
4-fluoro-2-[(2-iodophenoxy)methyl]benzoic acid
CID 104637811
2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid
CID 107908458
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-enoxymethyl)-4-fluorobenzoic acid?
The IUPAC name of 2-(but-3-enoxymethyl)-4-fluorobenzoic acid (CID 107908390) is 2-(but-3-enoxymethyl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(but-3-enoxymethyl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(but-3-enoxymethyl)-4-fluorobenzoic acid is C=CCCOCc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-(but-3-enoxymethyl)-4-fluorobenzoic acid?
The InChIKey is RZIFLEUWTHRZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-2-3-6-16-8-9-7-10(13)4-5-11(9)12(14)15/h2,4-5,7H,1,3,6,8H2,(H,14,15).
What are the key properties of 2-(but-3-enoxymethyl)-4-fluorobenzoic acid?
2-(but-3-enoxymethyl)-4-fluorobenzoic acid has a molecular weight of 224.23 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-enoxymethyl)-4-fluorobenzoic acid is sourced from PubChem (CID 107908390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).