2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid

C11H8F2O3 — CID 170482401

IUPAC2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid
SMILESO=CCC=Cc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C11H8F2O3/c12-8-5-7(3-1-2-4-14)6-9(13)10(8)11(15)16/h1,3-6H,2H2,(H,15,16)
InChIKeyGSJMVTBAWOSRFP-UHFFFAOYSA-N
MW226.18 g/mol
LogP2.27
Rot. Bonds4

About 2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid

2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid (PubChem CID 170482401) has the molecular formula C11H8F2O3 and a molecular weight of 226.18 g/mol. Its IUPAC name is 2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid
PubChem CID170482401
Molecular FormulaC11H8F2O3
Molecular Weight226.18 g/mol
Exact Mass226.04
IUPAC Name2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid
SMILESO=CCC=Cc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C11H8F2O3/c12-8-5-7(3-1-2-4-14)6-9(13)10(8)11(15)16/h1,3-6H,2H2,(H,15,16)
InChIKeyGSJMVTBAWOSRFP-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoro-4-hydroxyphenyl)but-3-enal
CID 170481448
4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal
CID 170481758
2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472166
4-(3,4,5-trifluorophenyl)but-3-enoic acid
CID 170483384
4-(3-chloro-5-fluorophenyl)but-3-enal
CID 170481430
(E)-4-(2,4,5-trifluorophenyl)but-3-enal
CID 118296236
4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal
CID 170481796
3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid
CID 170482249
2,6-difluoro-4-(2-fluorophenyl)benzoic acid
CID 46312128
2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid
CID 170481695
2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid
CID 170482363
4-(2-aminoacetyl)-2,6-difluorobenzoic acid
CID 117306137

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid?
The IUPAC name of 2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid (CID 170482401) is 2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid?
The canonical SMILES for 2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid is O=CCC=Cc1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid?
The InChIKey is GSJMVTBAWOSRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2O3/c12-8-5-7(3-1-2-4-14)6-9(13)10(8)11(15)16/h1,3-6H,2H2,(H,15,16).
What are the key properties of 2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid?
2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid has a molecular weight of 226.18 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid is sourced from PubChem (CID 170482401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).