3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid

C11H10F2O4 — CID 118829937

IUPAC3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid
SMILESO=Cc1cc(OC(F)F)ccc1CCC(=O)O
InChIInChI=1S/C11H10F2O4/c12-11(13)17-9-3-1-7(2-4-10(15)16)8(5-9)6-14/h1,3,5-6,11H,2,4H2,(H,15,16)
InChIKeyJRPQDBHYPBOEMZ-UHFFFAOYSA-N
MW244.19 g/mol
LogP2.12
Rot. Bonds6

About 3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid

3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid (PubChem CID 118829937) has the molecular formula C11H10F2O4 and a molecular weight of 244.19 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid
PubChem CID118829937
Molecular FormulaC11H10F2O4
Molecular Weight244.19 g/mol
Exact Mass244.05
IUPAC Name3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid
SMILESO=Cc1cc(OC(F)F)ccc1CCC(=O)O
InChIInChI=1S/C11H10F2O4/c12-11(13)17-9-3-1-7(2-4-10(15)16)8(5-9)6-14/h1,3,5-6,11H,2,4H2,(H,15,16)
InChIKeyJRPQDBHYPBOEMZ-UHFFFAOYSA-N
XLogP2.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 134621121
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
methyl 3-(2-formyl-4-methoxyphenyl)propanoate
CID 87139942
3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
CID 134621137
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025
3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
CID 134621994
3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid
CID 118823723
4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid
CID 118817498
2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid
CID 171032111
3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal
CID 118818662
2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
CID 170837191
methyl 3-[4-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634678

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid?
The IUPAC name of 3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid (CID 118829937) is 3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid is O=Cc1cc(OC(F)F)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid?
The InChIKey is JRPQDBHYPBOEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O4/c12-11(13)17-9-3-1-7(2-4-10(15)16)8(5-9)6-14/h1,3,5-6,11H,2,4H2,(H,15,16).
What are the key properties of 3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid?
3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid has a molecular weight of 244.19 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid is sourced from PubChem (CID 118829937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).