(2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one

C18H15BrClNO3 — CID 27279061

IUPAC(2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one
SMILESCCO[C@@H]1Oc2ccc(Br)cc2C(=O)/C1=C/Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15BrClNO3/c1-2-23-18-15(10-21-13-6-4-12(20)5-7-13)17(22)14-9-11(19)3-8-16(14)24-18/h3-10,18,21H,2H2,1H3/b15-10-/t18-/m1/s1
InChIKeyIUNYXQNTLCANRB-QWSHFYNQSA-N
MW408.68 g/mol
LogP5.04
Rot. Bonds4

About (2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one

(2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one (PubChem CID 27279061) has the molecular formula C18H15BrClNO3 and a molecular weight of 408.68 g/mol. Its IUPAC name is (2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one.

Molecular Properties

Compound Name(2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one
PubChem CID27279061
Molecular FormulaC18H15BrClNO3
Molecular Weight408.68 g/mol
Exact Mass406.99
IUPAC Name(2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one
SMILESCCO[C@@H]1Oc2ccc(Br)cc2C(=O)/C1=C/Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15BrClNO3/c1-2-23-18-15(10-21-13-6-4-12(20)5-7-13)17(22)14-9-11(19)3-8-16(14)24-18/h3-10,18,21H,2H2,1H3/b15-10-/t18-/m1/s1
InChIKeyIUNYXQNTLCANRB-QWSHFYNQSA-N
XLogP5.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.68
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one?
The IUPAC name of (2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one (CID 27279061) is (2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one.
What is the SMILES notation for (2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one?
The canonical SMILES for (2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one is CCO[C@@H]1Oc2ccc(Br)cc2C(=O)/C1=C/Nc1ccc(Cl)cc1.
What is the InChIKey of (2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one?
The InChIKey is IUNYXQNTLCANRB-QWSHFYNQSA-N. The full InChI is InChI=1S/C18H15BrClNO3/c1-2-23-18-15(10-21-13-6-4-12(20)5-7-13)17(22)14-9-11(19)3-8-16(14)24-18/h3-10,18,21H,2H2,1H3/b15-10-/t18-/m1/s1.
What are the key properties of (2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one?
(2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one has a molecular weight of 408.68 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E)-6-bromo-3-[(4-chloroanilino)methylidene]-2-ethoxychromen-4-one is sourced from PubChem (CID 27279061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).