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

C16H12Cl2O4 — CID 7861942

IUPAC(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCc1ccc(Cl)c(Cl)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H12Cl2O4/c17-11-6-5-10(7-12(11)18)8-21-16(19)15-9-20-13-3-1-2-4-14(13)22-15/h1-7,15H,8-9H2/t15-/m1/s1
InChIKeyQJYZMLBBSHQBGQ-OAHLLOKOSA-N
MW339.17 g/mol
LogP3.88
Rot. Bonds3

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

(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7861942) has the molecular formula C16H12Cl2O4 and a molecular weight of 339.17 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7861942
Molecular FormulaC16H12Cl2O4
Molecular Weight339.17 g/mol
Exact Mass338.01
IUPAC Name(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCc1ccc(Cl)c(Cl)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H12Cl2O4/c17-11-6-5-10(7-12(11)18)8-21-16(19)15-9-20-13-3-1-2-4-14(13)22-15/h1-7,15H,8-9H2/t15-/m1/s1
InChIKeyQJYZMLBBSHQBGQ-OAHLLOKOSA-N
XLogP3.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 53.88
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
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
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406836
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3880101
(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614679
(2-chloro-7-methoxyquinolin-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 16537404
1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 40764063
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone
CID 65350693
2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 6945563
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9194179
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7861942) is (3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(OCc1ccc(Cl)c(Cl)c1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is QJYZMLBBSHQBGQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H12Cl2O4/c17-11-6-5-10(7-12(11)18)8-21-16(19)15-9-20-13-3-1-2-4-14(13)22-15/h1-7,15H,8-9H2/t15-/m1/s1.
What are the key properties of (3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 339.17 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7861942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).