(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

C21H21BrO5 — CID 134612052

IUPAC(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1cc(OC)c(OC)c(OC)c1Br)C2=O
InChIInChI=1S/C21H21BrO5/c1-24-15-7-8-16-12(10-15)5-6-13(19(16)23)9-14-11-17(25-2)20(26-3)21(27-4)18(14)22/h7-11H,5-6H2,1-4H3/b13-9+
InChIKeyTXMCLXFXVUNVCT-UKTHLTGXSA-N
MW433.30 g/mol
LogP4.70
Rot. Bonds5

About (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 134612052) has the molecular formula C21H21BrO5 and a molecular weight of 433.30 g/mol. Its IUPAC name is (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID134612052
Molecular FormulaC21H21BrO5
Molecular Weight433.30 g/mol
Exact Mass432.06
IUPAC Name(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1cc(OC)c(OC)c(OC)c1Br)C2=O
InChIInChI=1S/C21H21BrO5/c1-24-15-7-8-16-12(10-15)5-6-13(19(16)23)9-14-11-17(25-2)20(26-3)21(27-4)18(14)22/h7-11H,5-6H2,1-4H3/b13-9+
InChIKeyTXMCLXFXVUNVCT-UKTHLTGXSA-N
XLogP4.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.70
H-Bond Donors ≤ 50
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]-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (CID 134612052) is (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CC/C(=C\c1cc(OC)c(OC)c(OC)c1Br)C2=O.
What is the InChIKey of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is TXMCLXFXVUNVCT-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H21BrO5/c1-24-15-7-8-16-12(10-15)5-6-13(19(16)23)9-14-11-17(25-2)20(26-3)21(27-4)18(14)22/h7-11H,5-6H2,1-4H3/b13-9+.
What are the key properties of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 433.30 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 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]-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134612052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).