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

C20H18BrNO6 — CID 134612070

IUPAC(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-7-nitro-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(/C=C2\CCc3ccc([N+](=O)[O-])cc3C2=O)c(Br)c(OC)c1OC
InChIInChI=1S/C20H18BrNO6/c1-26-16-9-13(17(21)20(28-3)19(16)27-2)8-12-5-4-11-6-7-14(22(24)25)10-15(11)18(12)23/h6-10H,4-5H2,1-3H3/b12-8+
InChIKeyGQLWSNPLJUTFOM-XYOKQWHBSA-N
MW448.27 g/mol
LogP4.60
Rot. Bonds5

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

(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-7-nitro-3,4-dihydronaphthalen-1-one (PubChem CID 134612070) has the molecular formula C20H18BrNO6 and a molecular weight of 448.27 g/mol. Its IUPAC name is (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-7-nitro-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-7-nitro-3,4-dihydronaphthalen-1-one
PubChem CID134612070
Molecular FormulaC20H18BrNO6
Molecular Weight448.27 g/mol
Exact Mass447.03
IUPAC Name(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-7-nitro-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(/C=C2\CCc3ccc([N+](=O)[O-])cc3C2=O)c(Br)c(OC)c1OC
InChIInChI=1S/C20H18BrNO6/c1-26-16-9-13(17(21)20(28-3)19(16)27-2)8-12-5-4-11-6-7-14(22(24)25)10-15(11)18(12)23/h6-10H,4-5H2,1-3H3/b12-8+
InChIKeyGQLWSNPLJUTFOM-XYOKQWHBSA-N
XLogP4.60
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-7-nitro-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-7-nitro-3,4-dihydronaphthalen-1-one (CID 134612070) is (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-7-nitro-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-7-nitro-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-7-nitro-3,4-dihydronaphthalen-1-one is COc1cc(/C=C2\CCc3ccc([N+](=O)[O-])cc3C2=O)c(Br)c(OC)c1OC.
What is the InChIKey of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-7-nitro-3,4-dihydronaphthalen-1-one?
The InChIKey is GQLWSNPLJUTFOM-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H18BrNO6/c1-26-16-9-13(17(21)20(28-3)19(16)27-2)8-12-5-4-11-6-7-14(22(24)25)10-15(11)18(12)23/h6-10H,4-5H2,1-3H3/b12-8+.
What are the key properties of (2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-7-nitro-3,4-dihydronaphthalen-1-one?
(2E)-2-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-7-nitro-3,4-dihydronaphthalen-1-one has a molecular weight of 448.27 g/mol, XLogP of 4.60, 5 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]-7-nitro-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134612070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).