[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate

C27H22F3N5O8 — CID 87057038

IUPAC[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
SMILESCOc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O/N=C/c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C27H22F3N5O8/c1-37-19-12-20(38-2)33-25(32-19)41-17-10-7-11-18(42-26-34-21(39-3)13-22(35-26)40-4)23(17)24(36)43-31-14-15-8-5-6-9-16(15)27(28,29)30/h5-14H,1-4H3/b31-14+
InChIKeyYKBOANIGYIONAL-XAZZYMPDSA-N
MW601.49 g/mol
LogP5.10
Rot. Bonds11

About [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate

[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate (PubChem CID 87057038) has the molecular formula C27H22F3N5O8 and a molecular weight of 601.49 g/mol. Its IUPAC name is [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate.

Molecular Properties

Compound Name[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
PubChem CID87057038
Molecular FormulaC27H22F3N5O8
Molecular Weight601.49 g/mol
Exact Mass601.14
IUPAC Name[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
SMILESCOc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O/N=C/c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C27H22F3N5O8/c1-37-19-12-20(38-2)33-25(32-19)41-17-10-7-11-18(42-26-34-21(39-3)13-22(35-26)40-4)23(17)24(36)43-31-14-15-8-5-6-9-16(15)27(28,29)30/h5-14H,1-4H3/b31-14+
InChIKeyYKBOANIGYIONAL-XAZZYMPDSA-N
XLogP5.10
TPSA145.60 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate?
The IUPAC name of [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate (CID 87057038) is [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate.
What is the SMILES notation for [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate?
The canonical SMILES for [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate is COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O/N=C/c2ccccc2C(F)(F)F)n1.
What is the InChIKey of [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate?
The InChIKey is YKBOANIGYIONAL-XAZZYMPDSA-N. The full InChI is InChI=1S/C27H22F3N5O8/c1-37-19-12-20(38-2)33-25(32-19)41-17-10-7-11-18(42-26-34-21(39-3)13-22(35-26)40-4)23(17)24(36)43-31-14-15-8-5-6-9-16(15)27(28,29)30/h5-14H,1-4H3/b31-14+.
What are the key properties of [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate?
[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate has a molecular weight of 601.49 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate is sourced from PubChem (CID 87057038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).