7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C21H16O4 — CID 69168067

IUPAC7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)cc2c1OCCO2
InChIInChI=1S/C21H16O4/c22-21(23)18-12-17(13-19-20(18)25-11-10-24-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,22,23)
InChIKeyRTJVTUFJIAJIQV-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.49
Rot. Bonds3

About 7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 69168067) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID69168067
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)cc2c1OCCO2
InChIInChI=1S/C21H16O4/c22-21(23)18-12-17(13-19-20(18)25-11-10-24-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,22,23)
InChIKeyRTJVTUFJIAJIQV-UHFFFAOYSA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69166929
7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167434
7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168955
7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167722
7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167127
7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167864
5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 69166433
5-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 69167894
1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
CID 158637985
2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid
CID 174487032
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylic acid
CID 82089170
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708

Frequently Asked Questions

What is the IUPAC name of 7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 69168067) is 7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)cc2c1OCCO2.
What is the InChIKey of 7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is RTJVTUFJIAJIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c22-21(23)18-12-17(13-19-20(18)25-11-10-24-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,22,23).
What are the key properties of 7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 69168067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).