(2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

C19H18BrNO — CID 5351388

IUPAC(2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCN(C)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1Br
InChIInChI=1S/C19H18BrNO/c1-21(2)18-10-7-13(12-17(18)20)11-15-9-8-14-5-3-4-6-16(14)19(15)22/h3-7,10-12H,8-9H2,1-2H3/b15-11+
InChIKeyMGZDXGBMBNPRFV-RVDMUPIBSA-N
MW356.26 g/mol
LogP4.73
Rot. Bonds2

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

(2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 5351388) has the molecular formula C19H18BrNO and a molecular weight of 356.26 g/mol. Its IUPAC name is (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID5351388
Molecular FormulaC19H18BrNO
Molecular Weight356.26 g/mol
Exact Mass355.06
IUPAC Name(2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCN(C)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1Br
InChIInChI=1S/C19H18BrNO/c1-21(2)18-10-7-13(12-17(18)20)11-15-9-8-14-5-3-4-6-16(14)19(15)22/h3-7,10-12H,8-9H2,1-2H3/b15-11+
InChIKeyMGZDXGBMBNPRFV-RVDMUPIBSA-N
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 5351388) is (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is CN(C)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1Br.
What is the InChIKey of (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is MGZDXGBMBNPRFV-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H18BrNO/c1-21(2)18-10-7-13(12-17(18)20)11-15-9-8-14-5-3-4-6-16(14)19(15)22/h3-7,10-12H,8-9H2,1-2H3/b15-11+.
What are the key properties of (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 356.26 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 5351388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).