2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide

C18H17F3N2O5 — CID 46496635

IUPAC2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(O)cc2O)cc1COCC(F)(F)F
InChIInChI=1S/C18H17F3N2O5/c1-27-16-5-2-11(6-12(16)9-28-10-18(19,20)21)8-22-23-17(26)14-4-3-13(24)7-15(14)25/h2-8,24-25H,9-10H2,1H3,(H,23,26)/b22-8+
InChIKeyUANKSZMMYFQZEZ-GZIVZEMBSA-N
MW398.34 g/mol
LogP2.95
Rot. Bonds7

About 2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide

2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide (PubChem CID 46496635) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide
PubChem CID46496635
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(O)cc2O)cc1COCC(F)(F)F
InChIInChI=1S/C18H17F3N2O5/c1-27-16-5-2-11(6-12(16)9-28-10-18(19,20)21)8-22-23-17(26)14-4-3-13(24)7-15(14)25/h2-8,24-25H,9-10H2,1H3,(H,23,26)/b22-8+
InChIKeyUANKSZMMYFQZEZ-GZIVZEMBSA-N
XLogP2.95
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

2,4-dihydroxy-N-[[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 869882
2,4-dihydroxy-N-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 4230907
[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 51060901
N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6160205
N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide
CID 6286222
2,4-dihydroxy-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 6287752
2-methoxy-N-[[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]benzamide
CID 24818622
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 4040779
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247
2-hydroxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6291203
2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
CID 39818748
2,5-dihydroxy-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 17126913

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide?
The IUPAC name of 2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide (CID 46496635) is 2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(O)cc2O)cc1COCC(F)(F)F.
What is the InChIKey of 2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide?
The InChIKey is UANKSZMMYFQZEZ-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-27-16-5-2-11(6-12(16)9-28-10-18(19,20)21)8-22-23-17(26)14-4-3-13(24)7-15(14)25/h2-8,24-25H,9-10H2,1H3,(H,23,26)/b22-8+.
What are the key properties of 2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide?
2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide has a molecular weight of 398.34 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 46496635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).