dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate

C22H20F2N2O4 — CID 91281166

IUPACdimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1C/C(=N\c2ccc(F)cc2)C(C(=O)OC)C/C1=N\c1ccc(F)cc1
InChIInChI=1S/C22H20F2N2O4/c1-29-21(27)17-11-20(26-16-9-5-14(24)6-10-16)18(22(28)30-2)12-19(17)25-15-7-3-13(23)4-8-15/h3-10,17-18H,11-12H2,1-2H3/b25-19+,26-20+
InChIKeySRAQJIGXZYUHRN-FQHZWJPGSA-N
MW414.41 g/mol
LogP4.18
Rot. Bonds4

About dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate

dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate (PubChem CID 91281166) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate
PubChem CID91281166
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Namedimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1C/C(=N\c2ccc(F)cc2)C(C(=O)OC)C/C1=N\c1ccc(F)cc1
InChIInChI=1S/C22H20F2N2O4/c1-29-21(27)17-11-20(26-16-9-5-14(24)6-10-16)18(22(28)30-2)12-19(17)25-15-7-3-13(23)4-8-15/h3-10,17-18H,11-12H2,1-2H3/b25-19+,26-20+
InChIKeySRAQJIGXZYUHRN-FQHZWJPGSA-N
XLogP4.18
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate (CID 91281166) is dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate is COC(=O)C1C/C(=N\c2ccc(F)cc2)C(C(=O)OC)C/C1=N\c1ccc(F)cc1.
What is the InChIKey of dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate?
The InChIKey is SRAQJIGXZYUHRN-FQHZWJPGSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-29-21(27)17-11-20(26-16-9-5-14(24)6-10-16)18(22(28)30-2)12-19(17)25-15-7-3-13(23)4-8-15/h3-10,17-18H,11-12H2,1-2H3/b25-19+,26-20+.
What are the key properties of dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate?
dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate has a molecular weight of 414.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis[(4-fluorophenyl)imino]cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 91281166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).