3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

C20H19BrO6 — CID 42998254

IUPAC3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESC=CCOc1c(Br)cc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc1OCC
InChIInChI=1S/C20H19BrO6/c1-4-8-26-19-14(21)10-13(11-17(19)25-5-2)6-7-15(22)18-16(23)9-12(3)27-20(18)24/h4,6-7,9-11,18H,1,5,8H2,2-3H3/b7-6+
InChIKeyQHAYAISGGUWEPD-VOTSOKGWSA-N
MW435.27 g/mol
LogP3.64
Rot. Bonds8

About 3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (PubChem CID 42998254) has the molecular formula C20H19BrO6 and a molecular weight of 435.27 g/mol. Its IUPAC name is 3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
PubChem CID42998254
Molecular FormulaC20H19BrO6
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Name3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESC=CCOc1c(Br)cc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc1OCC
InChIInChI=1S/C20H19BrO6/c1-4-8-26-19-14(21)10-13(11-17(19)25-5-2)6-7-15(22)18-16(23)9-12(3)27-20(18)24/h4,6-7,9-11,18H,1,5,8H2,2-3H3/b7-6+
InChIKeyQHAYAISGGUWEPD-VOTSOKGWSA-N
XLogP3.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 3289051
3-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 42998258
(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24652421
3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 6173988
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
ethyl 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641682
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 42263151
(4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664445
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
N'-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-cyclopropyloxamide
CID 8989357
6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126323230

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The IUPAC name of 3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (CID 42998254) is 3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for 3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for 3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is C=CCOc1c(Br)cc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc1OCC.
What is the InChIKey of 3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The InChIKey is QHAYAISGGUWEPD-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H19BrO6/c1-4-8-26-19-14(21)10-13(11-17(19)25-5-2)6-7-15(22)18-16(23)9-12(3)27-20(18)24/h4,6-7,9-11,18H,1,5,8H2,2-3H3/b7-6+.
What are the key properties of 3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione has a molecular weight of 435.27 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 42998254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).