(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C18H18O4 — CID 2614679

IUPAC(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccc(C)c(COC(=O)[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C18H18O4/c1-12-7-8-13(2)14(9-12)10-21-18(19)17-11-20-15-5-3-4-6-16(15)22-17/h3-9,17H,10-11H2,1-2H3/t17-/m1/s1
InChIKeyNPCGOPDTRHMMAZ-QGZVFWFLSA-N
MW298.34 g/mol
LogP3.19
Rot. Bonds3

About (2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2614679) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID2614679
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccc(C)c(COC(=O)[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C18H18O4/c1-12-7-8-13(2)14(9-12)10-21-18(19)17-11-20-15-5-3-4-6-16(15)22-17/h3-9,17H,10-11H2,1-2H3/t17-/m1/s1
InChIKeyNPCGOPDTRHMMAZ-QGZVFWFLSA-N
XLogP3.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxymethyl]phenyl]methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2107092
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2444639
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
(2,3,4,5,6-pentafluorophenyl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407283
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406948
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3,4-dimethylphenyl)ethanone
CID 65350959
(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861942
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406956
2,3-dihydro-1,4-benzodioxin-3-yl-(2-fluoro-5-methylphenyl)methanone
CID 65351066
[2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2448069
(3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861643
(2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 16537404

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of (2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2614679) is (2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1ccc(C)c(COC(=O)[C@H]2COc3ccccc3O2)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is NPCGOPDTRHMMAZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18O4/c1-12-7-8-13(2)14(9-12)10-21-18(19)17-11-20-15-5-3-4-6-16(15)22-17/h3-9,17H,10-11H2,1-2H3/t17-/m1/s1.
What are the key properties of (2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2614679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).