N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide

C27H22N2O4 — CID 135607593

IUPACN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
SMILESO=C(N/N=C/c1cccc(O)c1O)c1ccc(COc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C27H22N2O4/c30-24-11-6-9-22(26(24)31)17-28-29-27(32)21-15-13-19(14-16-21)18-33-25-12-5-4-10-23(25)20-7-2-1-3-8-20/h1-17,30-31H,18H2,(H,29,32)/b28-17+
InChIKeyQLINNERHSSKOFT-OGLMXYFKSA-N
MW438.48 g/mol
LogP5.11
Rot. Bonds7

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

N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide (PubChem CID 135607593) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
PubChem CID135607593
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
SMILESO=C(N/N=C/c1cccc(O)c1O)c1ccc(COc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C27H22N2O4/c30-24-11-6-9-22(26(24)31)17-28-29-27(32)21-15-13-19(14-16-21)18-33-25-12-5-4-10-23(25)20-7-2-1-3-8-20/h1-17,30-31H,18H2,(H,29,32)/b28-17+
InChIKeyQLINNERHSSKOFT-OGLMXYFKSA-N
XLogP5.11
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.11
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-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 6904277
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 3944391
N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 6903402
N-[(2,3-dihydroxyphenyl)methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide
CID 2368203
N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 5009535
3-hydroxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6911496
4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 6875276
N-(cyclohex-3-en-1-ylmethylideneamino)-4-[(2-phenylphenoxy)methyl]benzamide
CID 3942761
2-[2-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8518215
N-[(2-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 827697
N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6262708
methyl 4-[[2-[(carbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2165957

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide?
The IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide (CID 135607593) is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide?
The canonical SMILES for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide is O=C(N/N=C/c1cccc(O)c1O)c1ccc(COc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide?
The InChIKey is QLINNERHSSKOFT-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-24-11-6-9-22(26(24)31)17-28-29-27(32)21-15-13-19(14-16-21)18-33-25-12-5-4-10-23(25)20-7-2-1-3-8-20/h1-17,30-31H,18H2,(H,29,32)/b28-17+.
What are the key properties of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide?
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide has a molecular weight of 438.48 g/mol, XLogP of 5.11, 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-[(2-phenylphenoxy)methyl]benzamide is sourced from PubChem (CID 135607593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).