(2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one

C21H19BrO3 — CID 7947208

IUPAC(2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one
SMILESC=CCOc1c(Br)cc(/C=C2\Cc3ccccc3C2=O)cc1OCC
InChIInChI=1S/C21H19BrO3/c1-3-9-25-21-18(22)11-14(12-19(21)24-4-2)10-16-13-15-7-5-6-8-17(15)20(16)23/h3,5-8,10-12H,1,4,9,13H2,2H3/b16-10+
InChIKeySSYVAHIGLSXZIO-MHWRWJLKSA-N
MW399.28 g/mol
LogP5.24
Rot. Bonds6

About (2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one

(2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one (PubChem CID 7947208) has the molecular formula C21H19BrO3 and a molecular weight of 399.28 g/mol. Its IUPAC name is (2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one
PubChem CID7947208
Molecular FormulaC21H19BrO3
Molecular Weight399.28 g/mol
Exact Mass398.05
IUPAC Name(2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one
SMILESC=CCOc1c(Br)cc(/C=C2\Cc3ccccc3C2=O)cc1OCC
InChIInChI=1S/C21H19BrO3/c1-3-9-25-21-18(22)11-14(12-19(21)24-4-2)10-16-13-15-7-5-6-8-17(15)20(16)23/h3,5-8,10-12H,1,4,9,13H2,2H3/b16-10+
InChIKeySSYVAHIGLSXZIO-MHWRWJLKSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one
CID 126377452
(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126062069
(2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one
CID 2663844
(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 98079080
(4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664445
4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875482
ethyl 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641682
(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 46636220
(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333956
(3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 110532707
(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 7064605
(2E)-2-[(4-phenylphenyl)methylidene]-3H-inden-1-one
CID 6251160

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one (CID 7947208) is (2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one is C=CCOc1c(Br)cc(/C=C2\Cc3ccccc3C2=O)cc1OCC.
What is the InChIKey of (2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one?
The InChIKey is SSYVAHIGLSXZIO-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H19BrO3/c1-3-9-25-21-18(22)11-14(12-19(21)24-4-2)10-16-13-15-7-5-6-8-17(15)20(16)23/h3,5-8,10-12H,1,4,9,13H2,2H3/b16-10+.
What are the key properties of (2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one?
(2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one has a molecular weight of 399.28 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 7947208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).