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

C20H19BrO4 — CID 134612040

IUPAC(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(/C=C2\CCc3ccccc3C2=O)c(Br)c(OC)c1OC
InChIInChI=1S/C20H19BrO4/c1-23-16-11-14(17(21)20(25-3)19(16)24-2)10-13-9-8-12-6-4-5-7-15(12)18(13)22/h4-7,10-11H,8-9H2,1-3H3/b13-10+
InChIKeyDUGBMAOJZNZVDM-JLHYYAGUSA-N
MW403.27 g/mol
LogP4.69
Rot. Bonds4

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

(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 134612040) has the molecular formula C20H19BrO4 and a molecular weight of 403.27 g/mol. Its IUPAC name is (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID134612040
Molecular FormulaC20H19BrO4
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(/C=C2\CCc3ccccc3C2=O)c(Br)c(OC)c1OC
InChIInChI=1S/C20H19BrO4/c1-23-16-11-14(17(21)20(25-3)19(16)24-2)10-13-9-8-12-6-4-5-7-15(12)18(13)22/h4-7,10-11H,8-9H2,1-3H3/b13-10+
InChIKeyDUGBMAOJZNZVDM-JLHYYAGUSA-N
XLogP4.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.69
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]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 134612040) is (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1cc(/C=C2\CCc3ccccc3C2=O)c(Br)c(OC)c1OC.
What is the InChIKey of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is DUGBMAOJZNZVDM-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H19BrO4/c1-23-16-11-14(17(21)20(25-3)19(16)24-2)10-13-9-8-12-6-4-5-7-15(12)18(13)22/h4-7,10-11H,8-9H2,1-3H3/b13-10+.
What are the key properties of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 403.27 g/mol, XLogP of 4.69, 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]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134612040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).