[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C20H20O5 — CID 7841743

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C20H20O5/c1-12-4-5-15(10-13(12)2)19(21)14(3)25-20(22)16-6-7-17-18(11-16)24-9-8-23-17/h4-7,10-11,14H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyUQDBTBQPQLSOCP-AWEZNQCLSA-N
MW340.38 g/mol
LogP3.50
Rot. Bonds4

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7841743) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7841743
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C20H20O5/c1-12-4-5-15(10-13(12)2)19(21)14(3)25-20(22)16-6-7-17-18(11-16)24-9-8-23-17/h4-7,10-11,14H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyUQDBTBQPQLSOCP-AWEZNQCLSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 51917569
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7416990
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 31570446
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012443
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417297
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate
CID 71853505
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580152

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7841743) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)OCCO3)cc1C.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is UQDBTBQPQLSOCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20O5/c1-12-4-5-15(10-13(12)2)19(21)14(3)25-20(22)16-6-7-17-18(11-16)24-9-8-23-17/h4-7,10-11,14H,8-9H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7841743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).