bis(3,4-difluorophenyl) propanedioate

C15H8F4O4 — CID 90195185

IUPACbis(3,4-difluorophenyl) propanedioate
SMILESO=C(CC(=O)Oc1ccc(F)c(F)c1)Oc1ccc(F)c(F)c1
InChIInChI=1S/C15H8F4O4/c16-10-3-1-8(5-12(10)18)22-14(20)7-15(21)23-9-2-4-11(17)13(19)6-9/h1-6H,7H2
InChIKeyQQLPVJUTFHUPQV-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.14
Rot. Bonds4

About bis(3,4-difluorophenyl) propanedioate

bis(3,4-difluorophenyl) propanedioate (PubChem CID 90195185) has the molecular formula C15H8F4O4 and a molecular weight of 328.22 g/mol. Its IUPAC name is bis(3,4-difluorophenyl) propanedioate.

Molecular Properties

Compound Namebis(3,4-difluorophenyl) propanedioate
PubChem CID90195185
Molecular FormulaC15H8F4O4
Molecular Weight328.22 g/mol
Exact Mass328.04
IUPAC Namebis(3,4-difluorophenyl) propanedioate
SMILESO=C(CC(=O)Oc1ccc(F)c(F)c1)Oc1ccc(F)c(F)c1
InChIInChI=1S/C15H8F4O4/c16-10-3-1-8(5-12(10)18)22-14(20)7-15(21)23-9-2-4-11(17)13(19)6-9/h1-6H,7H2
InChIKeyQQLPVJUTFHUPQV-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl) 3-aminopropanoate
CID 82112405
2-[(3,4-difluorophenoxy)carbonylamino]acetic acid
CID 82289036
(3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate
CID 8751820
3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate
CID 123362678
(Z)-2-(3,4-difluorophenoxy)but-2-enoic acid
CID 90001858
(4-fluoro-3-methylphenyl) propanoate
CID 118592846
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate
CID 158591020
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
CID 167333701
(3,4-difluorophenyl) 2,6-dichlorobenzoate
CID 54207738

Frequently Asked Questions

What is the IUPAC name of bis(3,4-difluorophenyl) propanedioate?
The IUPAC name of bis(3,4-difluorophenyl) propanedioate (CID 90195185) is bis(3,4-difluorophenyl) propanedioate.
What is the SMILES notation for bis(3,4-difluorophenyl) propanedioate?
The canonical SMILES for bis(3,4-difluorophenyl) propanedioate is O=C(CC(=O)Oc1ccc(F)c(F)c1)Oc1ccc(F)c(F)c1.
What is the InChIKey of bis(3,4-difluorophenyl) propanedioate?
The InChIKey is QQLPVJUTFHUPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4O4/c16-10-3-1-8(5-12(10)18)22-14(20)7-15(21)23-9-2-4-11(17)13(19)6-9/h1-6H,7H2.
What are the key properties of bis(3,4-difluorophenyl) propanedioate?
bis(3,4-difluorophenyl) propanedioate has a molecular weight of 328.22 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-difluorophenyl) propanedioate is sourced from PubChem (CID 90195185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).