methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate

C17H14O5 — CID 15372693

IUPACmethyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)Oc2ccc(OC)cc2O1
InChIInChI=1S/C17H14O5/c1-19-12-8-9-13-14(10-12)22-16(17(18)20-2)15(21-13)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyJVMOWFSQJSBXNM-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.01
Rot. Bonds3

About methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate

methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate (PubChem CID 15372693) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate
PubChem CID15372693
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Namemethyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)Oc2ccc(OC)cc2O1
InChIInChI=1S/C17H14O5/c1-19-12-8-9-13-14(10-12)22-16(17(18)20-2)15(21-13)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyJVMOWFSQJSBXNM-UHFFFAOYSA-N
XLogP3.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate?
The IUPAC name of methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate (CID 15372693) is methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate is COC(=O)C1=C(c2ccccc2)Oc2ccc(OC)cc2O1.
What is the InChIKey of methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate?
The InChIKey is JVMOWFSQJSBXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-19-12-8-9-13-14(10-12)22-16(17(18)20-2)15(21-13)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate?
methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 15372693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).