methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate

C26H23F3N2O5 — CID 59055433

IUPACmethyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(/c1cccc(OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C26H23F3N2O5/c1-33-25(32)23(30-34-2)22-14-7-6-11-20(22)17-36-31-24(26(27,28)29)19-12-8-13-21(15-19)35-16-18-9-4-3-5-10-18/h3-15H,16-17H2,1-2H3/b30-23+,31-24-
InChIKeyRTTVQKUIZNVWTD-QQBSVYAASA-N
MW500.47 g/mol
LogP5.27
Rot. Bonds10

About methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate

methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate (PubChem CID 59055433) has the molecular formula C26H23F3N2O5 and a molecular weight of 500.47 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate
PubChem CID59055433
Molecular FormulaC26H23F3N2O5
Molecular Weight500.47 g/mol
Exact Mass500.16
IUPAC Namemethyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(/c1cccc(OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C26H23F3N2O5/c1-33-25(32)23(30-34-2)22-14-7-6-11-20(22)17-36-31-24(26(27,28)29)19-12-8-13-21(15-19)35-16-18-9-4-3-5-10-18/h3-15H,16-17H2,1-2H3/b30-23+,31-24-
InChIKeyRTTVQKUIZNVWTD-QQBSVYAASA-N
XLogP5.27
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate (CID 59055433) is methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(/c1cccc(OCc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate?
The InChIKey is RTTVQKUIZNVWTD-QQBSVYAASA-N. The full InChI is InChI=1S/C26H23F3N2O5/c1-33-25(32)23(30-34-2)22-14-7-6-11-20(22)17-36-31-24(26(27,28)29)19-12-8-13-21(15-19)35-16-18-9-4-3-5-10-18/h3-15H,16-17H2,1-2H3/b30-23+,31-24-.
What are the key properties of methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate?
methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate has a molecular weight of 500.47 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[2-[[(Z)-[2,2,2-trifluoro-1-(3-phenylmethoxyphenyl)ethylidene]amino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 59055433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).