dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate

C15H14O5 — CID 24974243

IUPACdimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)c2ccccc2OC(C)=C1
InChIInChI=1S/C15H14O5/c1-9-8-11(14(16)18-2)13(15(17)19-3)10-6-4-5-7-12(10)20-9/h4-8H,1-3H3
InChIKeySSTFYXBWSQBLEQ-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.08
Rot. Bonds2

About dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate

dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate (PubChem CID 24974243) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate
PubChem CID24974243
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Namedimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)c2ccccc2OC(C)=C1
InChIInChI=1S/C15H14O5/c1-9-8-11(14(16)18-2)13(15(17)19-3)10-6-4-5-7-12(10)20-9/h4-8H,1-3H3
InChIKeySSTFYXBWSQBLEQ-UHFFFAOYSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 4-(2-hydroxyphenyl)benzoate
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methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate
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CID 141218240

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate (CID 24974243) is dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)c2ccccc2OC(C)=C1.
What is the InChIKey of dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate?
The InChIKey is SSTFYXBWSQBLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-9-8-11(14(16)18-2)13(15(17)19-3)10-6-4-5-7-12(10)20-9/h4-8H,1-3H3.
What are the key properties of dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate?
dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate has a molecular weight of 274.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate is sourced from PubChem (CID 24974243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).