1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl

C20H16O4 — CID 158637985

IUPAC1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
SMILESO=C(O)c1cccc2c1OCO2.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C8H6O4/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-10H;1-3H,4H2,(H,9,10)
InChIKeyHZZXRYHTEYOJGC-UHFFFAOYSA-N
MW320.34 g/mol
LogP4.47
Rot. Bonds2

About 1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl

1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl (PubChem CID 158637985) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is 1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl.

Molecular Properties

Compound Name1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
PubChem CID158637985
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
SMILESO=C(O)c1cccc2c1OCO2.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C8H6O4/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-10H;1-3H,4H2,(H,9,10)
InChIKeyHZZXRYHTEYOJGC-UHFFFAOYSA-N
XLogP4.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxole-4-carboxylate
CID 6946476
1,3-benzodioxole;1,1'-biphenyl
CID 161120601
1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
CID 110699409
2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid
CID 110834795
3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid
CID 110834806
[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate
CID 54404719
1,3-benzodioxol-4-yl-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]methanone
CID 55858815
7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168067
(2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid
CID 97233952
(4-chlorophenyl) 1,3-benzodioxole-4-carboxylate
CID 55861825
2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid
CID 22079252
N-(4-bromophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699494

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl?
The IUPAC name of 1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl (CID 158637985) is 1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl.
What is the SMILES notation for 1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl?
The canonical SMILES for 1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl is O=C(O)c1cccc2c1OCO2.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl?
The InChIKey is HZZXRYHTEYOJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C8H6O4/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-10H;1-3H,4H2,(H,9,10).
What are the key properties of 1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl?
1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl has a molecular weight of 320.34 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl is sourced from PubChem (CID 158637985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).