methyl 3-(1,3-benzodioxol-5-yl)benzoate

C15H12O4 — CID 50888522

IUPACmethyl 3-(1,3-benzodioxol-5-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H12O4/c1-17-15(16)12-4-2-3-10(7-12)11-5-6-13-14(8-11)19-9-18-13/h2-8H,9H2,1H3
InChIKeySFRBGSHPTPDEGF-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.87
Rot. Bonds2

About methyl 3-(1,3-benzodioxol-5-yl)benzoate

methyl 3-(1,3-benzodioxol-5-yl)benzoate (PubChem CID 50888522) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)benzoate
PubChem CID50888522
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H12O4/c1-17-15(16)12-4-2-3-10(7-12)11-5-6-13-14(8-11)19-9-18-13/h2-8H,9H2,1H3
InChIKeySFRBGSHPTPDEGF-UHFFFAOYSA-N
XLogP2.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 4131960
3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)benzamide
CID 118785915
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate
CID 20601404
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
methyl 3-(3-chloro-4-ethylphenyl)benzoate
CID 71020930
methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate
CID 91429082
methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate
CID 31765938
methyl 3-(4-fluoro-3-methylphenyl)benzoate
CID 75488193
methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate
CID 178064807

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)benzoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)benzoate (CID 50888522) is methyl 3-(1,3-benzodioxol-5-yl)benzoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)benzoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)benzoate is COC(=O)c1cccc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)benzoate?
The InChIKey is SFRBGSHPTPDEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-17-15(16)12-4-2-3-10(7-12)11-5-6-13-14(8-11)19-9-18-13/h2-8H,9H2,1H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)benzoate?
methyl 3-(1,3-benzodioxol-5-yl)benzoate has a molecular weight of 256.26 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)benzoate is sourced from PubChem (CID 50888522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).