N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide

C25H26N2O4 — CID 135401294

IUPACN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
SMILESCc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIInChI=1S/C25H26N2O4/c1-16(2)21-12-7-17(3)13-23(21)31-15-18-8-10-19(11-9-18)25(30)27-26-14-20-5-4-6-22(28)24(20)29/h4-14,16,28-29H,15H2,1-3H3,(H,27,30)/b26-14+
InChIKeyUHAFECCQQNERJC-VULFUBBASA-N
MW418.49 g/mol
LogP4.87
Rot. Bonds7

About N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide

N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide (PubChem CID 135401294) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
PubChem CID135401294
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
SMILESCc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIInChI=1S/C25H26N2O4/c1-16(2)21-12-7-17(3)13-23(21)31-15-18-8-10-19(11-9-18)25(30)27-26-14-20-5-4-6-22(28)24(20)29/h4-14,16,28-29H,15H2,1-3H3,(H,27,30)/b26-14+
InChIKeyUHAFECCQQNERJC-VULFUBBASA-N
XLogP4.87
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-(Benzyloxy)benzylidene)-4-hydroxybenzohydrazide
CID 6900270
(E)-3,4-Dihydroxy-N'-((2-methoxynaphthalen-1-YL)methylene)benzohydrazide
CID 9562794
3-Cyano-4-hydroxy-benzoic acid [4-(4-isopropyl-benzyloxy)-3,5-dimethoxy-benzylidene]-hydrazide
CID 10073574
Benzoic (4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135437609
N'-(2,3-dimethoxybenzylidene)-1-naphthohydrazide
CID 6874153
3-hydroxy-N'-[(E)-(3-phenoxyphenyl)methylidene]benzohydrazide
CID 6911430
4-hydroxy-3-methoxy-N'-[(E)-(3-phenoxyphenyl)methylidene]benzohydrazide
CID 25237444
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 135735439
1-(2-Hydroxybenzoyl)-2-(2-hydroxy-3-methoxybenzal)hydrazine
CID 438716
N''-(4-(4-isopropylbenzyloxy)-3,5-dimethoxybenzylidene)-4-hydroxybenzohydrazide
CID 44373502
3-Fluoro-4-hydroxy-benzoic acid [1-[4-(4-isopropyl-benzyloxy)-3,5-dimethoxy-phenyl]-meth-(E)-ylidene]-hydrazide
CID 44373547
2,3-Difluoro-4-hydroxy-benzoic acid [1-[4-(4-isopropyl-benzyloxy)-3,5-dimethoxy-phenyl]-meth-(E)-ylidene]-hydrazide
CID 44373730

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
The IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide (CID 135401294) is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
The canonical SMILES for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide is Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1.
What is the InChIKey of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
The InChIKey is UHAFECCQQNERJC-VULFUBBASA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16(2)21-12-7-17(3)13-23(21)31-15-18-8-10-19(11-9-18)25(30)27-26-14-20-5-4-6-22(28)24(20)29/h4-14,16,28-29H,15H2,1-3H3,(H,27,30)/b26-14+.
What are the key properties of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide has a molecular weight of 418.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide is sourced from PubChem (CID 135401294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).