7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C16H11F3O5 — CID 69166929

IUPAC7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c1OCCO2
InChIInChI=1S/C16H11F3O5/c17-16(18,19)24-11-3-1-9(2-4-11)10-7-12(15(20)21)14-13(8-10)22-5-6-23-14/h1-4,7-8H,5-6H2,(H,20,21)
InChIKeyKCKFQJCOIBROQT-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.72
Rot. Bonds3

About 7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 69166929) has the molecular formula C16H11F3O5 and a molecular weight of 340.25 g/mol. Its IUPAC name is 7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID69166929
Molecular FormulaC16H11F3O5
Molecular Weight340.25 g/mol
Exact Mass340.06
IUPAC Name7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c1OCCO2
InChIInChI=1S/C16H11F3O5/c17-16(18,19)24-11-3-1-9(2-4-11)10-7-12(15(20)21)14-13(8-10)22-5-6-23-14/h1-4,7-8H,5-6H2,(H,20,21)
InChIKeyKCKFQJCOIBROQT-UHFFFAOYSA-N
XLogP3.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168067
7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167127
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258
2-chloro-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 53224310
7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167722
3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228260
5-methoxy-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228264
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 103694068
N,2-dihydroxy-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 118180284
2-bromo-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 170794904

Frequently Asked Questions

What is the IUPAC name of 7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 69166929) is 7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c1OCCO2.
What is the InChIKey of 7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is KCKFQJCOIBROQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O5/c17-16(18,19)24-11-3-1-9(2-4-11)10-7-12(15(20)21)14-13(8-10)22-5-6-23-14/h1-4,7-8H,5-6H2,(H,20,21).
What are the key properties of 7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 340.25 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 69166929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).