(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one

C21H21BrO4 — CID 134612043

IUPAC(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(/C=C2\CC(C)c3ccccc3C2=O)c(Br)c(OC)c1OC
InChIInChI=1S/C21H21BrO4/c1-12-9-14(19(23)16-8-6-5-7-15(12)16)10-13-11-17(24-2)20(25-3)21(26-4)18(13)22/h5-8,10-12H,9H2,1-4H3/b14-10+
InChIKeyIMDAGGCWAGQESE-GXDHUFHOSA-N
MW417.30 g/mol
LogP5.25
Rot. Bonds4

About (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one

(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one (PubChem CID 134612043) has the molecular formula C21H21BrO4 and a molecular weight of 417.30 g/mol. Its IUPAC name is (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one
PubChem CID134612043
Molecular FormulaC21H21BrO4
Molecular Weight417.30 g/mol
Exact Mass416.06
IUPAC Name(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(/C=C2\CC(C)c3ccccc3C2=O)c(Br)c(OC)c1OC
InChIInChI=1S/C21H21BrO4/c1-12-9-14(19(23)16-8-6-5-7-15(12)16)10-13-11-17(24-2)20(25-3)21(26-4)18(13)22/h5-8,10-12H,9H2,1-4H3/b14-10+
InChIKeyIMDAGGCWAGQESE-GXDHUFHOSA-N
XLogP5.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.30
LogP ≤ 55.25
H-Bond Donors ≤ 50
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 (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one (CID 134612043) is (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one is COc1cc(/C=C2\CC(C)c3ccccc3C2=O)c(Br)c(OC)c1OC.
What is the InChIKey of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one?
The InChIKey is IMDAGGCWAGQESE-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H21BrO4/c1-12-9-14(19(23)16-8-6-5-7-15(12)16)10-13-11-17(24-2)20(25-3)21(26-4)18(13)22/h5-8,10-12H,9H2,1-4H3/b14-10+.
What are the key properties of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one?
(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one has a molecular weight of 417.30 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-methyl-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134612043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).