diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate

C27H30BrNO5 — CID 53309669

IUPACdiethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc3ccccc3c2)O/C1=N\C1CCCCC1
InChIInChI=1S/C27H30BrNO5/c1-3-32-25(30)22-23(26(31)33-4-2)27(17-28,34-24(22)29-21-12-6-5-7-13-21)20-15-14-18-10-8-9-11-19(18)16-20/h8-11,14-16,21H,3-7,12-13,17H2,1-2H3/b29-24-
InChIKeyDVLJFZGBKCOUEO-OLFWJLLRSA-N
MW528.44 g/mol
LogP5.61
Rot. Bonds7

About diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate

diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate (PubChem CID 53309669) has the molecular formula C27H30BrNO5 and a molecular weight of 528.44 g/mol. Its IUPAC name is diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate
PubChem CID53309669
Molecular FormulaC27H30BrNO5
Molecular Weight528.44 g/mol
Exact Mass527.13
IUPAC Namediethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc3ccccc3c2)O/C1=N\C1CCCCC1
InChIInChI=1S/C27H30BrNO5/c1-3-32-25(30)22-23(26(31)33-4-2)27(17-28,34-24(22)29-21-12-6-5-7-13-21)20-15-14-18-10-8-9-11-19(18)16-20/h8-11,14-16,21H,3-7,12-13,17H2,1-2H3/b29-24-
InChIKeyDVLJFZGBKCOUEO-OLFWJLLRSA-N
XLogP5.61
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate (CID 53309669) is diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc3ccccc3c2)O/C1=N\C1CCCCC1.
What is the InChIKey of diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate?
The InChIKey is DVLJFZGBKCOUEO-OLFWJLLRSA-N. The full InChI is InChI=1S/C27H30BrNO5/c1-3-32-25(30)22-23(26(31)33-4-2)27(17-28,34-24(22)29-21-12-6-5-7-13-21)20-15-14-18-10-8-9-11-19(18)16-20/h8-11,14-16,21H,3-7,12-13,17H2,1-2H3/b29-24-.
What are the key properties of diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate?
diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate has a molecular weight of 528.44 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate is sourced from PubChem (CID 53309669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).