[bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate

C20H12ClF2NO2 — CID 2800149

IUPAC[bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate
SMILESO=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClF2NO2/c21-16-7-1-15(2-8-16)20(25)26-24-19(13-3-9-17(22)10-4-13)14-5-11-18(23)12-6-14/h1-12H
InChIKeyCAZWUIUAAKJBGO-UHFFFAOYSA-N
MW371.77 g/mol
LogP5.23
Rot. Bonds4

About [bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate

[bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate (PubChem CID 2800149) has the molecular formula C20H12ClF2NO2 and a molecular weight of 371.77 g/mol. Its IUPAC name is [bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate.

Molecular Properties

Compound Name[bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate
PubChem CID2800149
Molecular FormulaC20H12ClF2NO2
Molecular Weight371.77 g/mol
Exact Mass371.05
IUPAC Name[bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate
SMILESO=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClF2NO2/c21-16-7-1-15(2-8-16)20(25)26-24-19(13-3-9-17(22)10-4-13)14-5-11-18(23)12-6-14/h1-12H
InChIKeyCAZWUIUAAKJBGO-UHFFFAOYSA-N
XLogP5.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.77
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate?
The IUPAC name of [bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate (CID 2800149) is [bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate.
What is the SMILES notation for [bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate?
The canonical SMILES for [bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate is O=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate?
The InChIKey is CAZWUIUAAKJBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2NO2/c21-16-7-1-15(2-8-16)20(25)26-24-19(13-3-9-17(22)10-4-13)14-5-11-18(23)12-6-14/h1-12H.
What are the key properties of [bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate?
[bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate has a molecular weight of 371.77 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate is sourced from PubChem (CID 2800149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).