methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate

C21H20Cl2F2N2O2 — CID 25146775

IUPACmethyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate
SMILESCOC(=O)C(CCC/N=C/c1ccc(Cl)cc1)(/N=C/c1ccc(Cl)cc1)C(F)F
InChIInChI=1S/C21H20Cl2F2N2O2/c1-29-20(28)21(19(24)25,27-14-16-5-9-18(23)10-6-16)11-2-12-26-13-15-3-7-17(22)8-4-15/h3-10,13-14,19H,2,11-12H2,1H3/b26-13+,27-14+
InChIKeyQLTJVZWALZWQIC-BMNRKXRESA-N
MW441.31 g/mol
LogP5.49
Rot. Bonds9

About methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate

methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate (PubChem CID 25146775) has the molecular formula C21H20Cl2F2N2O2 and a molecular weight of 441.31 g/mol. Its IUPAC name is methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate
PubChem CID25146775
Molecular FormulaC21H20Cl2F2N2O2
Molecular Weight441.31 g/mol
Exact Mass440.09
IUPAC Namemethyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate
SMILESCOC(=O)C(CCC/N=C/c1ccc(Cl)cc1)(/N=C/c1ccc(Cl)cc1)C(F)F
InChIInChI=1S/C21H20Cl2F2N2O2/c1-29-20(28)21(19(24)25,27-14-16-5-9-18(23)10-6-16)11-2-12-26-13-15-3-7-17(22)8-4-15/h3-10,13-14,19H,2,11-12H2,1H3/b26-13+,27-14+
InChIKeyQLTJVZWALZWQIC-BMNRKXRESA-N
XLogP5.49
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate?
The IUPAC name of methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate (CID 25146775) is methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate.
What is the SMILES notation for methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate?
The canonical SMILES for methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate is COC(=O)C(CCC/N=C/c1ccc(Cl)cc1)(/N=C/c1ccc(Cl)cc1)C(F)F.
What is the InChIKey of methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate?
The InChIKey is QLTJVZWALZWQIC-BMNRKXRESA-N. The full InChI is InChI=1S/C21H20Cl2F2N2O2/c1-29-20(28)21(19(24)25,27-14-16-5-9-18(23)10-6-16)11-2-12-26-13-15-3-7-17(22)8-4-15/h3-10,13-14,19H,2,11-12H2,1H3/b26-13+,27-14+.
What are the key properties of methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate?
methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate has a molecular weight of 441.31 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis[(4-chlorophenyl)methylideneamino]-2-(difluoromethyl)pentanoate is sourced from PubChem (CID 25146775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).