methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate

C16H14O4 — CID 167596857

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
SMILESCOC(=O)c1cccc(C2COc3ccccc3O2)c1
InChIInChI=1S/C16H14O4/c1-18-16(17)12-6-4-5-11(9-12)15-10-19-13-7-2-3-8-14(13)20-15/h2-9,15H,10H2,1H3
InChIKeyRCYJBCQETREJLY-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.99
Rot. Bonds2

About methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate

methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate (PubChem CID 167596857) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
PubChem CID167596857
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
SMILESCOC(=O)c1cccc(C2COc3ccccc3O2)c1
InChIInChI=1S/C16H14O4/c1-18-16(17)12-6-4-5-11(9-12)15-10-19-13-7-2-3-8-14(13)20-15/h2-9,15H,10H2,1H3
InChIKeyRCYJBCQETREJLY-UHFFFAOYSA-N
XLogP2.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide
CID 167188189
methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate
CID 167803822
methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate
CID 121301307
methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate
CID 31758735
methyl 3-(dioxiran-3-yl)benzoate
CID 174371553
4-(2,3-dihydro-1,4-benzodioxin-3-yl)benzene-1,2-diol
CID 10149192
methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate
CID 121302378
dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
CID 2998842
(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8840323
methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 7158241
dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 1090616
methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 121301449

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate (CID 167596857) is methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate is COC(=O)c1cccc(C2COc3ccccc3O2)c1.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate?
The InChIKey is RCYJBCQETREJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-18-16(17)12-6-4-5-11(9-12)15-10-19-13-7-2-3-8-14(13)20-15/h2-9,15H,10H2,1H3.
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate?
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate has a molecular weight of 270.28 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate is sourced from PubChem (CID 167596857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).