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

C25H26BrNO5 — CID 53309668

IUPACdimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc3ccccc3c2)O/C1=N\C1CCCCC1
InChIInChI=1S/C25H26BrNO5/c1-30-23(28)20-21(24(29)31-2)25(15-26,32-22(20)27-19-10-4-3-5-11-19)18-13-12-16-8-6-7-9-17(16)14-18/h6-9,12-14,19H,3-5,10-11,15H2,1-2H3/b27-22-
InChIKeyPLSDBOPWGNBVAV-QYQHSDTDSA-N
MW500.39 g/mol
LogP4.83
Rot. Bonds5

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

dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate (PubChem CID 53309668) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate
PubChem CID53309668
Molecular FormulaC25H26BrNO5
Molecular Weight500.39 g/mol
Exact Mass499.10
IUPAC Namedimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc3ccccc3c2)O/C1=N\C1CCCCC1
InChIInChI=1S/C25H26BrNO5/c1-30-23(28)20-21(24(29)31-2)25(15-26,32-22(20)27-19-10-4-3-5-11-19)18-13-12-16-8-6-7-9-17(16)14-18/h6-9,12-14,19H,3-5,10-11,15H2,1-2H3/b27-22-
InChIKeyPLSDBOPWGNBVAV-QYQHSDTDSA-N
XLogP4.83
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.83
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 dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate (CID 53309668) is dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc3ccccc3c2)O/C1=N\C1CCCCC1.
What is the InChIKey of dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate?
The InChIKey is PLSDBOPWGNBVAV-QYQHSDTDSA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-30-23(28)20-21(24(29)31-2)25(15-26,32-22(20)27-19-10-4-3-5-11-19)18-13-12-16-8-6-7-9-17(16)14-18/h6-9,12-14,19H,3-5,10-11,15H2,1-2H3/b27-22-.
What are the key properties of dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate?
dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate has a molecular weight of 500.39 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-naphthalen-2-ylfuran-3,4-dicarboxylate is sourced from PubChem (CID 53309668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).