ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate

C15H18O4 — CID 11076245

IUPACethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate
SMILESCCOC(=O)/C=C1\COCCc2cccc(OC)c21
InChIInChI=1S/C15H18O4/c1-3-19-14(16)9-12-10-18-8-7-11-5-4-6-13(17-2)15(11)12/h4-6,9H,3,7-8,10H2,1-2H3/b12-9+
InChIKeyAAGQIVFTOYOLHL-FMIVXFBMSA-N
MW262.31 g/mol
LogP2.21
Rot. Bonds3

About ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate

ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate (PubChem CID 11076245) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate
PubChem CID11076245
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate
SMILESCCOC(=O)/C=C1\COCCc2cccc(OC)c21
InChIInChI=1S/C15H18O4/c1-3-19-14(16)9-12-10-18-8-7-11-5-4-6-13(17-2)15(11)12/h4-6,9H,3,7-8,10H2,1-2H3/b12-9+
InChIKeyAAGQIVFTOYOLHL-FMIVXFBMSA-N
XLogP2.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate (CID 11076245) is ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate is CCOC(=O)/C=C1\COCCc2cccc(OC)c21.
What is the InChIKey of ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate?
The InChIKey is AAGQIVFTOYOLHL-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-19-14(16)9-12-10-18-8-7-11-5-4-6-13(17-2)15(11)12/h4-6,9H,3,7-8,10H2,1-2H3/b12-9+.
What are the key properties of ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate?
ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate has a molecular weight of 262.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate is sourced from PubChem (CID 11076245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).