N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide

C18H15F4N3O5 — CID 135419650

IUPACN'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide
SMILESCOc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2OC(F)(F)C(F)F)c1O
InChIInChI=1S/C18H15F4N3O5/c1-29-13-8-4-5-10(14(13)26)9-23-25-16(28)15(27)24-11-6-2-3-7-12(11)30-18(21,22)17(19)20/h2-9,17,26H,1H3,(H,24,27)(H,25,28)/b23-9+
InChIKeySPYQUUZBXVDPJN-NUGSKGIGSA-N
MW429.33 g/mol
LogP2.73
Rot. Bonds7

About N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide

N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide (PubChem CID 135419650) has the molecular formula C18H15F4N3O5 and a molecular weight of 429.33 g/mol. Its IUPAC name is N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide
PubChem CID135419650
Molecular FormulaC18H15F4N3O5
Molecular Weight429.33 g/mol
Exact Mass429.09
IUPAC NameN'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide
SMILESCOc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2OC(F)(F)C(F)F)c1O
InChIInChI=1S/C18H15F4N3O5/c1-29-13-8-4-5-10(14(13)26)9-23-25-16(28)15(27)24-11-6-2-3-7-12(11)30-18(21,22)17(19)20/h2-9,17,26H,1H3,(H,24,27)(H,25,28)/b23-9+
InChIKeySPYQUUZBXVDPJN-NUGSKGIGSA-N
XLogP2.73
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide?
The IUPAC name of N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide (CID 135419650) is N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide.
What is the SMILES notation for N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide?
The canonical SMILES for N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide is COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2OC(F)(F)C(F)F)c1O.
What is the InChIKey of N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide?
The InChIKey is SPYQUUZBXVDPJN-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H15F4N3O5/c1-29-13-8-4-5-10(14(13)26)9-23-25-16(28)15(27)24-11-6-2-3-7-12(11)30-18(21,22)17(19)20/h2-9,17,26H,1H3,(H,24,27)(H,25,28)/b23-9+.
What are the key properties of N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide?
N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide has a molecular weight of 429.33 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide is sourced from PubChem (CID 135419650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).