methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate

C17H14O3 — CID 139710128

IUPACmethyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate
SMILESCOC(=O)C=C1c2ccccc2COc2ccccc21
InChIInChI=1S/C17H14O3/c1-19-17(18)10-15-13-7-3-2-6-12(13)11-20-16-9-5-4-8-14(15)16/h2-10H,11H2,1H3
InChIKeyCQKCYGQGJGWRLS-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.18
Rot. Bonds1

About methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate

methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate (PubChem CID 139710128) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate
PubChem CID139710128
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Namemethyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate
SMILESCOC(=O)C=C1c2ccccc2COc2ccccc21
InChIInChI=1S/C17H14O3/c1-19-17(18)10-15-13-7-3-2-6-12(13)11-20-16-9-5-4-8-14(15)16/h2-10H,11H2,1H3
InChIKeyCQKCYGQGJGWRLS-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate?
The IUPAC name of methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate (CID 139710128) is methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate.
What is the SMILES notation for methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate?
The canonical SMILES for methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate is COC(=O)C=C1c2ccccc2COc2ccccc21.
What is the InChIKey of methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate?
The InChIKey is CQKCYGQGJGWRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-19-17(18)10-15-13-7-3-2-6-12(13)11-20-16-9-5-4-8-14(15)16/h2-10H,11H2,1H3.
What are the key properties of methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate?
methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate has a molecular weight of 266.30 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate is sourced from PubChem (CID 139710128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).