[(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate

C24H20F3NO4 — CID 138967502

IUPAC[(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESCOc1cc(/C(C)=N/OC(=O)c2ccc(C(F)(F)F)cc2)c(-c2ccccc2)cc1OC
InChIInChI=1S/C24H20F3NO4/c1-15(28-32-23(29)17-9-11-18(12-10-17)24(25,26)27)19-13-21(30-2)22(31-3)14-20(19)16-7-5-4-6-8-16/h4-14H,1-3H3/b28-15+
InChIKeyONQFKEJSLRMNGL-RWPZCVJISA-N
MW443.42 g/mol
LogP5.97
Rot. Bonds6

About [(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate

[(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate (PubChem CID 138967502) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is [(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
PubChem CID138967502
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Name[(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESCOc1cc(/C(C)=N/OC(=O)c2ccc(C(F)(F)F)cc2)c(-c2ccccc2)cc1OC
InChIInChI=1S/C24H20F3NO4/c1-15(28-32-23(29)17-9-11-18(12-10-17)24(25,26)27)19-13-21(30-2)22(31-3)14-20(19)16-7-5-4-6-8-16/h4-14H,1-3H3/b28-15+
InChIKeyONQFKEJSLRMNGL-RWPZCVJISA-N
XLogP5.97
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate (CID 138967502) is [(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate is COc1cc(/C(C)=N/OC(=O)c2ccc(C(F)(F)F)cc2)c(-c2ccccc2)cc1OC.
What is the InChIKey of [(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The InChIKey is ONQFKEJSLRMNGL-RWPZCVJISA-N. The full InChI is InChI=1S/C24H20F3NO4/c1-15(28-32-23(29)17-9-11-18(12-10-17)24(25,26)27)19-13-21(30-2)22(31-3)14-20(19)16-7-5-4-6-8-16/h4-14H,1-3H3/b28-15+.
What are the key properties of [(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
[(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate has a molecular weight of 443.42 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 138967502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).