ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate

C21H16ClNO6 — CID 18092715

IUPACethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2cc(Cl)c3c(c2)OCO3)C1=O
InChIInChI=1S/C21H16ClNO6/c1-2-26-21(25)17-18(24)15(29-20(17)23-13-6-4-3-5-7-13)9-12-8-14(22)19-16(10-12)27-11-28-19/h3-10,23H,2,11H2,1H3/b15-9-
InChIKeyDZUPBFIMODXFPW-DHDCSXOGSA-N
MW413.81 g/mol
LogP3.90
Rot. Bonds5

About ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate

ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate (PubChem CID 18092715) has the molecular formula C21H16ClNO6 and a molecular weight of 413.81 g/mol. Its IUPAC name is ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate
PubChem CID18092715
Molecular FormulaC21H16ClNO6
Molecular Weight413.81 g/mol
Exact Mass413.07
IUPAC Nameethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2cc(Cl)c3c(c2)OCO3)C1=O
InChIInChI=1S/C21H16ClNO6/c1-2-26-21(25)17-18(24)15(29-20(17)23-13-6-4-3-5-7-13)9-12-8-14(22)19-16(10-12)27-11-28-19/h3-10,23H,2,11H2,1H3/b15-9-
InChIKeyDZUPBFIMODXFPW-DHDCSXOGSA-N
XLogP3.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 53.90
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 (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate (CID 18092715) is ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2cc(Cl)c3c(c2)OCO3)C1=O.
What is the InChIKey of ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate?
The InChIKey is DZUPBFIMODXFPW-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H16ClNO6/c1-2-26-21(25)17-18(24)15(29-20(17)23-13-6-4-3-5-7-13)9-12-8-14(22)19-16(10-12)27-11-28-19/h3-10,23H,2,11H2,1H3/b15-9-.
What are the key properties of ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate?
ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate has a molecular weight of 413.81 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 18092715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).