ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate

C23H20ClNO6 — CID 47011793

IUPACethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cc(Cl)c3c(c2)OCCCO3)C1=O
InChIInChI=1S/C23H20ClNO6/c1-2-28-23(27)19-20(26)17(31-22(19)25-15-7-4-3-5-8-15)12-14-11-16(24)21-18(13-14)29-9-6-10-30-21/h3-5,7-8,11-13,25H,2,6,9-10H2,1H3/b17-12+
InChIKeyQJOZDHXOUNTPIJ-SFQUDFHCSA-N
MW441.87 g/mol
LogP4.33
Rot. Bonds5

About ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate

ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate (PubChem CID 47011793) has the molecular formula C23H20ClNO6 and a molecular weight of 441.87 g/mol. Its IUPAC name is ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate
PubChem CID47011793
Molecular FormulaC23H20ClNO6
Molecular Weight441.87 g/mol
Exact Mass441.10
IUPAC Nameethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cc(Cl)c3c(c2)OCCCO3)C1=O
InChIInChI=1S/C23H20ClNO6/c1-2-28-23(27)19-20(26)17(31-22(19)25-15-7-4-3-5-8-15)12-14-11-16(24)21-18(13-14)29-9-6-10-30-21/h3-5,7-8,11-13,25H,2,6,9-10H2,1H3/b17-12+
InChIKeyQJOZDHXOUNTPIJ-SFQUDFHCSA-N
XLogP4.33
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate (CID 47011793) is ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cc(Cl)c3c(c2)OCCCO3)C1=O.
What is the InChIKey of ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate?
The InChIKey is QJOZDHXOUNTPIJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H20ClNO6/c1-2-28-23(27)19-20(26)17(31-22(19)25-15-7-4-3-5-8-15)12-14-11-16(24)21-18(13-14)29-9-6-10-30-21/h3-5,7-8,11-13,25H,2,6,9-10H2,1H3/b17-12+.
What are the key properties of ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate?
ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate has a molecular weight of 441.87 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 47011793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).