(3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C23H21FO2 — CID 69258163

IUPAC(3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(C[C@@H]2COc3ccc(F)c(-c4ccccc4C)c3O2)cc1
InChIInChI=1S/C23H21FO2/c1-15-7-9-17(10-8-15)13-18-14-25-21-12-11-20(24)22(23(21)26-18)19-6-4-3-5-16(19)2/h3-12,18H,13-14H2,1-2H3/t18-/m1/s1
InChIKeyAWTIHVDIOFSQJB-GOSISDBHSA-N
MW348.42 g/mol
LogP5.49
Rot. Bonds3

About (3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

(3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 69258163) has the molecular formula C23H21FO2 and a molecular weight of 348.42 g/mol. Its IUPAC name is (3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name(3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID69258163
Molecular FormulaC23H21FO2
Molecular Weight348.42 g/mol
Exact Mass348.15
IUPAC Name(3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(C[C@@H]2COc3ccc(F)c(-c4ccccc4C)c3O2)cc1
InChIInChI=1S/C23H21FO2/c1-15-7-9-17(10-8-15)13-18-14-25-21-12-11-20(24)22(23(21)26-18)19-6-4-3-5-16(19)2/h3-12,18H,13-14H2,1-2H3/t18-/m1/s1
InChIKeyAWTIHVDIOFSQJB-GOSISDBHSA-N
XLogP5.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.42
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of (3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 69258163) is (3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for (3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for (3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Cc1ccc(C[C@@H]2COc3ccc(F)c(-c4ccccc4C)c3O2)cc1.
What is the InChIKey of (3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is AWTIHVDIOFSQJB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21FO2/c1-15-7-9-17(10-8-15)13-18-14-25-21-12-11-20(24)22(23(21)26-18)19-6-4-3-5-16(19)2/h3-12,18H,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
(3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 348.42 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-fluoro-5-(2-methylphenyl)-3-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 69258163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).