2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid

C23H17F3O6 — CID 59643033

IUPAC2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid
SMILESCOc1ccc(C2(c3ccc(OC)cc3)Oc3cc(C(F)(F)F)cc(C(=O)O)c3O2)cc1
InChIInChI=1S/C23H17F3O6/c1-29-16-7-3-13(4-8-16)22(14-5-9-17(30-2)10-6-14)31-19-12-15(23(24,25)26)11-18(21(27)28)20(19)32-22/h3-12H,1-2H3,(H,27,28)
InChIKeyPFPQNFYPZLVBKI-UHFFFAOYSA-N
MW446.38 g/mol
LogP5.09
Rot. Bonds5

About 2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid

2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid (PubChem CID 59643033) has the molecular formula C23H17F3O6 and a molecular weight of 446.38 g/mol. Its IUPAC name is 2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid
PubChem CID59643033
Molecular FormulaC23H17F3O6
Molecular Weight446.38 g/mol
Exact Mass446.10
IUPAC Name2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid
SMILESCOc1ccc(C2(c3ccc(OC)cc3)Oc3cc(C(F)(F)F)cc(C(=O)O)c3O2)cc1
InChIInChI=1S/C23H17F3O6/c1-29-16-7-3-13(4-8-16)22(14-5-9-17(30-2)10-6-14)31-19-12-15(23(24,25)26)11-18(21(27)28)20(19)32-22/h3-12H,1-2H3,(H,27,28)
InChIKeyPFPQNFYPZLVBKI-UHFFFAOYSA-N
XLogP5.09
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid (CID 59643033) is 2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid is COc1ccc(C2(c3ccc(OC)cc3)Oc3cc(C(F)(F)F)cc(C(=O)O)c3O2)cc1.
What is the InChIKey of 2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is PFPQNFYPZLVBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O6/c1-29-16-7-3-13(4-8-16)22(14-5-9-17(30-2)10-6-14)31-19-12-15(23(24,25)26)11-18(21(27)28)20(19)32-22/h3-12H,1-2H3,(H,27,28).
What are the key properties of 2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid?
2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 446.38 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 59643033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).