(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one

C22H23BrO6 — CID 134612058

IUPAC(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1Br)CC2
InChIInChI=1S/C22H23BrO6/c1-25-16-9-12-6-7-13(20(24)15(12)11-17(16)26-2)8-14-10-18(27-3)21(28-4)22(29-5)19(14)23/h8-11H,6-7H2,1-5H3/b13-8+
InChIKeyGNAYGWINHYUXMR-MDWZMJQESA-N
MW463.32 g/mol
LogP4.70
Rot. Bonds6

About (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one

(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one (PubChem CID 134612058) has the molecular formula C22H23BrO6 and a molecular weight of 463.32 g/mol. Its IUPAC name is (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
PubChem CID134612058
Molecular FormulaC22H23BrO6
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1Br)CC2
InChIInChI=1S/C22H23BrO6/c1-25-16-9-12-6-7-13(20(24)15(12)11-17(16)26-2)8-14-10-18(27-3)21(28-4)22(29-5)19(14)23/h8-11H,6-7H2,1-5H3/b13-8+
InChIKeyGNAYGWINHYUXMR-MDWZMJQESA-N
XLogP4.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one (CID 134612058) is (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1Br)CC2.
What is the InChIKey of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is GNAYGWINHYUXMR-MDWZMJQESA-N. The full InChI is InChI=1S/C22H23BrO6/c1-25-16-9-12-6-7-13(20(24)15(12)11-17(16)26-2)8-14-10-18(27-3)21(28-4)22(29-5)19(14)23/h8-11H,6-7H2,1-5H3/b13-8+.
What are the key properties of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one?
(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 463.32 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134612058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).