methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate

C19H18O4 — CID 102417481

IUPACmethyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate
SMILESCOC(=O)/C1=C/c2cc(OC)ccc2Oc2ccc(C)cc2C1
InChIInChI=1S/C19H18O4/c1-12-4-6-17-13(8-12)9-15(19(20)22-3)10-14-11-16(21-2)5-7-18(14)23-17/h4-8,10-11H,9H2,1-3H3/b15-10+
InChIKeyMUMAUVIWSYVGPA-XNTDXEJSSA-N
MW310.35 g/mol
LogP3.91
Rot. Bonds2

About methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate

methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate (PubChem CID 102417481) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate.

Molecular Properties

Compound Namemethyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate
PubChem CID102417481
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Namemethyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate
SMILESCOC(=O)/C1=C/c2cc(OC)ccc2Oc2ccc(C)cc2C1
InChIInChI=1S/C19H18O4/c1-12-4-6-17-13(8-12)9-15(19(20)22-3)10-14-11-16(21-2)5-7-18(14)23-17/h4-8,10-11H,9H2,1-3H3/b15-10+
InChIKeyMUMAUVIWSYVGPA-XNTDXEJSSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate?
The IUPAC name of methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate (CID 102417481) is methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate.
What is the SMILES notation for methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate?
The canonical SMILES for methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate is COC(=O)/C1=C/c2cc(OC)ccc2Oc2ccc(C)cc2C1.
What is the InChIKey of methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate?
The InChIKey is MUMAUVIWSYVGPA-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H18O4/c1-12-4-6-17-13(8-12)9-15(19(20)22-3)10-14-11-16(21-2)5-7-18(14)23-17/h4-8,10-11H,9H2,1-3H3/b15-10+.
What are the key properties of methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate?
methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11E)-2-methoxy-8-methyl-10H-benzo[b][1]benzoxocine-11-carboxylate is sourced from PubChem (CID 102417481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).