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

C20H19BrO5 — CID 134612046

IUPAC(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(/C=C2\CCc3c(O)cccc3C2=O)c(Br)c(OC)c1OC
InChIInChI=1S/C20H19BrO5/c1-24-16-10-12(17(21)20(26-3)19(16)25-2)9-11-7-8-13-14(18(11)23)5-4-6-15(13)22/h4-6,9-10,22H,7-8H2,1-3H3/b11-9+
InChIKeyIFGMAUVCWFFMTB-PKNBQFBNSA-N
MW419.27 g/mol
LogP4.39
Rot. Bonds4

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

(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one (PubChem CID 134612046) has the molecular formula C20H19BrO5 and a molecular weight of 419.27 g/mol. Its IUPAC name is (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one
PubChem CID134612046
Molecular FormulaC20H19BrO5
Molecular Weight419.27 g/mol
Exact Mass418.04
IUPAC Name(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(/C=C2\CCc3c(O)cccc3C2=O)c(Br)c(OC)c1OC
InChIInChI=1S/C20H19BrO5/c1-24-16-10-12(17(21)20(26-3)19(16)25-2)9-11-7-8-13-14(18(11)23)5-4-6-15(13)22/h4-6,9-10,22H,7-8H2,1-3H3/b11-9+
InChIKeyIFGMAUVCWFFMTB-PKNBQFBNSA-N
XLogP4.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-5-hydroxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one (CID 134612046) is (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one is COc1cc(/C=C2\CCc3c(O)cccc3C2=O)c(Br)c(OC)c1OC.
What is the InChIKey of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one?
The InChIKey is IFGMAUVCWFFMTB-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H19BrO5/c1-24-16-10-12(17(21)20(26-3)19(16)25-2)9-11-7-8-13-14(18(11)23)5-4-6-15(13)22/h4-6,9-10,22H,7-8H2,1-3H3/b11-9+.
What are the key properties of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one?
(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one has a molecular weight of 419.27 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-hydroxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134612046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).