4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid

C21H22F2O6 — CID 140747939

IUPAC4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid
SMILESCCCOCCOCC(F)(F)Oc1ccccc1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22F2O6/c1-2-11-27-12-13-28-14-21(22,23)29-18-6-4-3-5-17(18)19(24)15-7-9-16(10-8-15)20(25)26/h3-10H,2,11-14H2,1H3,(H,25,26)
InChIKeyUCPOVYUCEXLVOL-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.03
Rot. Bonds12

About 4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid

4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid (PubChem CID 140747939) has the molecular formula C21H22F2O6 and a molecular weight of 408.40 g/mol. Its IUPAC name is 4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid
PubChem CID140747939
Molecular FormulaC21H22F2O6
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Name4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid
SMILESCCCOCCOCC(F)(F)Oc1ccccc1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22F2O6/c1-2-11-27-12-13-28-14-21(22,23)29-18-6-4-3-5-17(18)19(24)15-7-9-16(10-8-15)20(25)26/h3-10H,2,11-14H2,1H3,(H,25,26)
InChIKeyUCPOVYUCEXLVOL-UHFFFAOYSA-N
XLogP4.03
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(2-propoxyphenyl)methanone
CID 15556308
(4-chlorophenyl)-(2-propoxyphenyl)methanone
CID 104659114
4-benzoyl-3-butoxybenzoic acid
CID 21440121
[2-(1,1-dihydroxyethoxy)phenyl]-phenylmethanone
CID 139905658
4-[2-[[ethoxymethyl(methyl)amino]methoxy]benzoyl]benzoic acid
CID 140772831
(4-ethoxyphenyl)-(2-propoxyphenyl)methanone
CID 115800643
phenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]methanone
CID 67804020
methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate
CID 140747936
[2-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-phenylmethanone
CID 19821213
(2-propoxyphenyl)-pyridin-4-ylmethanone
CID 113438187
methyl 4-(2-methoxybenzoyl)benzoate
CID 22408243
pyridin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 62789914

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid?
The IUPAC name of 4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid (CID 140747939) is 4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid.
What is the SMILES notation for 4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid?
The canonical SMILES for 4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid is CCCOCCOCC(F)(F)Oc1ccccc1C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid?
The InChIKey is UCPOVYUCEXLVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O6/c1-2-11-27-12-13-28-14-21(22,23)29-18-6-4-3-5-17(18)19(24)15-7-9-16(10-8-15)20(25)26/h3-10H,2,11-14H2,1H3,(H,25,26).
What are the key properties of 4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid?
4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid has a molecular weight of 408.40 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid is sourced from PubChem (CID 140747939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).