2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid

C11H10F2O4 — CID 171032111

IUPAC2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)c(C=O)cc1OC(F)F
InChIInChI=1S/C11H10F2O4/c1-6-2-7(4-10(15)16)8(5-14)3-9(6)17-11(12)13/h2-3,5,11H,4H2,1H3,(H,15,16)
InChIKeyMMGNNTSZERLAJC-UHFFFAOYSA-N
MW244.19 g/mol
LogP2.04
Rot. Bonds5

About 2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid

2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid (PubChem CID 171032111) has the molecular formula C11H10F2O4 and a molecular weight of 244.19 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid
PubChem CID171032111
Molecular FormulaC11H10F2O4
Molecular Weight244.19 g/mol
Exact Mass244.05
IUPAC Name2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)c(C=O)cc1OC(F)F
InChIInChI=1S/C11H10F2O4/c1-6-2-7(4-10(15)16)8(5-14)3-9(6)17-11(12)13/h2-3,5,11H,4H2,1H3,(H,15,16)
InChIKeyMMGNNTSZERLAJC-UHFFFAOYSA-N
XLogP2.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 52.04
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

2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171022072
2-[4-(difluoromethoxy)-5-fluoro-2-methylphenyl]acetic acid
CID 171031868
4-acetyl-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171032064
2-[5-chloro-2-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171005300
2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid
CID 171026124
4-chloro-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171004500
2-(difluoromethoxy)-5-fluoroterephthalaldehyde
CID 171026427
(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
CID 171026502
2-(difluoromethoxy)-5-fluoro-3-methylbenzaldehyde
CID 131378836
3-(difluoromethoxy)-2-fluoro-5-methylbenzaldehyde
CID 131567111
3-(difluoromethoxy)-2,5-dimethylbenzaldehyde
CID 131524669
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid?
The IUPAC name of 2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid (CID 171032111) is 2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)c(C=O)cc1OC(F)F.
What is the InChIKey of 2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid?
The InChIKey is MMGNNTSZERLAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O4/c1-6-2-7(4-10(15)16)8(5-14)3-9(6)17-11(12)13/h2-3,5,11H,4H2,1H3,(H,15,16).
What are the key properties of 2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid?
2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid has a molecular weight of 244.19 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid is sourced from PubChem (CID 171032111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).