(5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate

C19H16O4 — CID 13116087

IUPAC(5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate
SMILESCOC1=C(c2ccccc2)C(OC(C)=O)=COc2ccccc21
InChIInChI=1S/C19H16O4/c1-13(20)23-17-12-22-16-11-7-6-10-15(16)19(21-2)18(17)14-8-4-3-5-9-14/h3-12H,1-2H3
InChIKeyZWQGEYQURIHDQE-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.00
Rot. Bonds3

About (5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate

(5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate (PubChem CID 13116087) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate.

Molecular Properties

Compound Name(5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate
PubChem CID13116087
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate
SMILESCOC1=C(c2ccccc2)C(OC(C)=O)=COc2ccccc21
InChIInChI=1S/C19H16O4/c1-13(20)23-17-12-22-16-11-7-6-10-15(16)19(21-2)18(17)14-8-4-3-5-9-14/h3-12H,1-2H3
InChIKeyZWQGEYQURIHDQE-UHFFFAOYSA-N
XLogP4.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate?
The IUPAC name of (5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate (CID 13116087) is (5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate.
What is the SMILES notation for (5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate?
The canonical SMILES for (5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate is COC1=C(c2ccccc2)C(OC(C)=O)=COc2ccccc21.
What is the InChIKey of (5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate?
The InChIKey is ZWQGEYQURIHDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-13(20)23-17-12-22-16-11-7-6-10-15(16)19(21-2)18(17)14-8-4-3-5-9-14/h3-12H,1-2H3.
What are the key properties of (5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate?
(5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate has a molecular weight of 308.33 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate is sourced from PubChem (CID 13116087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).