(2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide

C18H18N2O3 — CID 135521519

IUPAC(2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide
SMILESO=C(N/N=C/c1ccc(O)cc1)/C(=C/c1ccccc1)CCO
InChIInChI=1S/C18H18N2O3/c21-11-10-16(12-14-4-2-1-3-5-14)18(23)20-19-13-15-6-8-17(22)9-7-15/h1-9,12-13,21-22H,10-11H2,(H,20,23)/b16-12+,19-13+
InChIKeyIBRKJXKPGPEGHE-BLAZZTHISA-N
MW310.35 g/mol
LogP2.31
Rot. Bonds6

About (2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide

(2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide (PubChem CID 135521519) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide
PubChem CID135521519
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide
SMILESO=C(N/N=C/c1ccc(O)cc1)/C(=C/c1ccccc1)CCO
InChIInChI=1S/C18H18N2O3/c21-11-10-16(12-14-4-2-1-3-5-14)18(23)20-19-13-15-6-8-17(22)9-7-15/h1-9,12-13,21-22H,10-11H2,(H,20,23)/b16-12+,19-13+
InChIKeyIBRKJXKPGPEGHE-BLAZZTHISA-N
XLogP2.31
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-(4-hydroxybenzylidene)benzohydrazide
CID 135459360
(2E)-2-benzylidene-4-hydroxy-N'-[(E)-(4-methoxyphenyl)methylidene]butanehydrazide
CID 6880333
(2E)-2-benzylidene-N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-4-hydroxybutanehydrazide
CID 135517036
(2E)-2-benzylidene-4-hydroxy-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]butanehydrazide
CID 135517042
(2E)-2-benzylidene-4-hydroxy-N'-[(E)-(2-hydroxyphenyl)methylidene]butanehydrazide
CID 135521411
4-Hydroxy-N'-(4-hydroxybenzylidene)benzohydrazide
CID 135472594
N'~1~,N'~3~-bis[(E)-(4-hydroxyphenyl)methylidene]propanedihydrazide
CID 135648265
N,N'-bis[(4-hydroxyphenyl)methylideneamino]oxamide
CID 243880
trans-(1R,2R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135726083
(2E)-N'-[(E)-2-Hydroxybenzylidene]-3-phenylprop-2-enohydrazide
CID 136229843
(E)-3-(4-tert-butylphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]prop-2-enamide
CID 145964308
N'-(4-Hydroxybenzylidene)-2-iodobenzohydrazide
CID 135400407

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide?
The IUPAC name of (2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide (CID 135521519) is (2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for (2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide?
The canonical SMILES for (2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide is O=C(N/N=C/c1ccc(O)cc1)/C(=C/c1ccccc1)CCO.
What is the InChIKey of (2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide?
The InChIKey is IBRKJXKPGPEGHE-BLAZZTHISA-N. The full InChI is InChI=1S/C18H18N2O3/c21-11-10-16(12-14-4-2-1-3-5-14)18(23)20-19-13-15-6-8-17(22)9-7-15/h1-9,12-13,21-22H,10-11H2,(H,20,23)/b16-12+,19-13+.
What are the key properties of (2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide?
(2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide has a molecular weight of 310.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 135521519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).