(E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine

C21H19BrClN3O — CID 25198393

IUPAC(E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine
SMILESClc1cccc(CO/N=C2/c3cccc(Br)c3CCC2Cn2ccnc2)c1
InChIInChI=1S/C21H19BrClN3O/c22-20-6-2-5-19-18(20)8-7-16(12-26-10-9-24-14-26)21(19)25-27-13-15-3-1-4-17(23)11-15/h1-6,9-11,14,16H,7-8,12-13H2/b25-21+
InChIKeyWBKWECCRTHPSCY-NJNXFGOHSA-N
MW444.76 g/mol
LogP5.48
Rot. Bonds5

About (E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine

(E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine (PubChem CID 25198393) has the molecular formula C21H19BrClN3O and a molecular weight of 444.76 g/mol. Its IUPAC name is (E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine.

Molecular Properties

Compound Name(E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine
PubChem CID25198393
Molecular FormulaC21H19BrClN3O
Molecular Weight444.76 g/mol
Exact Mass443.04
IUPAC Name(E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine
SMILESClc1cccc(CO/N=C2/c3cccc(Br)c3CCC2Cn2ccnc2)c1
InChIInChI=1S/C21H19BrClN3O/c22-20-6-2-5-19-18(20)8-7-16(12-26-10-9-24-14-26)21(19)25-27-13-15-3-1-4-17(23)11-15/h1-6,9-11,14,16H,7-8,12-13H2/b25-21+
InChIKeyWBKWECCRTHPSCY-NJNXFGOHSA-N
XLogP5.48
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine?
The IUPAC name of (E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine (CID 25198393) is (E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine.
What is the SMILES notation for (E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine?
The canonical SMILES for (E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine is Clc1cccc(CO/N=C2/c3cccc(Br)c3CCC2Cn2ccnc2)c1.
What is the InChIKey of (E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine?
The InChIKey is WBKWECCRTHPSCY-NJNXFGOHSA-N. The full InChI is InChI=1S/C21H19BrClN3O/c22-20-6-2-5-19-18(20)8-7-16(12-26-10-9-24-14-26)21(19)25-27-13-15-3-1-4-17(23)11-15/h1-6,9-11,14,16H,7-8,12-13H2/b25-21+.
What are the key properties of (E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine?
(E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine has a molecular weight of 444.76 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-bromo-N-[(3-chlorophenyl)methoxy]-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-imine is sourced from PubChem (CID 25198393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).