[bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate

C20H11Cl2F2NO2 — CID 2800148

IUPAC[bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate
SMILESO=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H11Cl2F2NO2/c21-17-10-5-14(11-18(17)22)20(26)27-25-19(12-1-6-15(23)7-2-12)13-3-8-16(24)9-4-13/h1-11H
InChIKeyYBTUAKYVYROJDV-UHFFFAOYSA-N
MW406.22 g/mol
LogP5.88
Rot. Bonds4

About [bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate

[bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate (PubChem CID 2800148) has the molecular formula C20H11Cl2F2NO2 and a molecular weight of 406.22 g/mol. Its IUPAC name is [bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate
PubChem CID2800148
Molecular FormulaC20H11Cl2F2NO2
Molecular Weight406.22 g/mol
Exact Mass405.01
IUPAC Name[bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate
SMILESO=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H11Cl2F2NO2/c21-17-10-5-14(11-18(17)22)20(26)27-25-19(12-1-6-15(23)7-2-12)13-3-8-16(24)9-4-13/h1-11H
InChIKeyYBTUAKYVYROJDV-UHFFFAOYSA-N
XLogP5.88
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.22
LogP ≤ 55.88
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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Related Compounds

1-{[(3-Chlorobenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 5524658
[(Z)-1-(4-fluorophenyl)ethylideneamino] 4-chlorobenzoate
CID 5713498
3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid
CID 44593005
[Bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate
CID 2800151
[1-(4-Fluorophenyl)ethylideneamino] 4-chlorobenzoate
CID 2803461
[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate
CID 6367748
[Bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate
CID 2800149
[(E)-1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate
CID 9583120
4-(4-chlorophenyl)-1H-2,3-benzoxazin-1-one
CID 327658
[(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate
CID 135074868
[[2-Oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate
CID 2803523
methyl 3-[[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate
CID 5715899

Frequently Asked Questions

What is the IUPAC name of [bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate?
The IUPAC name of [bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate (CID 2800148) is [bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate.
What is the SMILES notation for [bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate?
The canonical SMILES for [bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate is O=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate?
The InChIKey is YBTUAKYVYROJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F2NO2/c21-17-10-5-14(11-18(17)22)20(26)27-25-19(12-1-6-15(23)7-2-12)13-3-8-16(24)9-4-13/h1-11H.
What are the key properties of [bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate?
[bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate has a molecular weight of 406.22 g/mol, XLogP of 5.88, 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] 3,4-dichlorobenzoate is sourced from PubChem (CID 2800148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).