dimethyl 3-benzoxepine-2,4-dicarboxylate

C14H12O5 — CID 621323

IUPACdimethyl 3-benzoxepine-2,4-dicarboxylate
SMILESCOC(=O)C1=Cc2ccccc2C=C(C(=O)OC)O1
InChIInChI=1S/C14H12O5/c1-17-13(15)11-7-9-5-3-4-6-10(9)8-12(19-11)14(16)18-2/h3-8H,1-2H3
InChIKeyIDYGZZLUHMPTBL-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.74
Rot. Bonds2

About dimethyl 3-benzoxepine-2,4-dicarboxylate

dimethyl 3-benzoxepine-2,4-dicarboxylate (PubChem CID 621323) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is dimethyl 3-benzoxepine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzoxepine-2,4-dicarboxylate
PubChem CID621323
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Namedimethyl 3-benzoxepine-2,4-dicarboxylate
SMILESCOC(=O)C1=Cc2ccccc2C=C(C(=O)OC)O1
InChIInChI=1S/C14H12O5/c1-17-13(15)11-7-9-5-3-4-6-10(9)8-12(19-11)14(16)18-2/h3-8H,1-2H3
InChIKeyIDYGZZLUHMPTBL-UHFFFAOYSA-N
XLogP1.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzoxepine-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-benzoxepine-2,4-dicarboxylate (CID 621323) is dimethyl 3-benzoxepine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzoxepine-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-benzoxepine-2,4-dicarboxylate is COC(=O)C1=Cc2ccccc2C=C(C(=O)OC)O1.
What is the InChIKey of dimethyl 3-benzoxepine-2,4-dicarboxylate?
The InChIKey is IDYGZZLUHMPTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-17-13(15)11-7-9-5-3-4-6-10(9)8-12(19-11)14(16)18-2/h3-8H,1-2H3.
What are the key properties of dimethyl 3-benzoxepine-2,4-dicarboxylate?
dimethyl 3-benzoxepine-2,4-dicarboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzoxepine-2,4-dicarboxylate is sourced from PubChem (CID 621323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).