3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide

C26H30N2O3 — CID 135437725

IUPAC3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2cc3ccccc3cc2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H30N2O3/c1-25(2,3)20-12-18(13-21(23(20)30)26(4,5)6)24(31)28-27-15-19-11-16-9-7-8-10-17(16)14-22(19)29/h7-15,29-30H,1-6H3,(H,28,31)/b27-15+
InChIKeyJQROEADHAYFIIL-JFLMPSFJSA-N
MW418.54 g/mol
LogP5.61
Rot. Bonds3

About 3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide

3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide (PubChem CID 135437725) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide
PubChem CID135437725
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2cc3ccccc3cc2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H30N2O3/c1-25(2,3)20-12-18(13-21(23(20)30)26(4,5)6)24(31)28-27-15-19-11-16-9-7-8-10-17(16)14-22(19)29/h7-15,29-30H,1-6H3,(H,28,31)/b27-15+
InChIKeyJQROEADHAYFIIL-JFLMPSFJSA-N
XLogP5.61
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 135437571
3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 139795288
3,5-dihydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135708473
N-[(E)-(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135569410
N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136934925
N-[(Z)-(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 136914771
N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]naphthalene-1-carboxamide
CID 135646993
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3,5-dihydroxybenzamide
CID 135421615
3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 3506052
N-[(3-hydroxynaphthalen-2-yl)methylideneamino]-1H-indole-2-carboxamide
CID 175137572
3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 139795331
N-[(E)-(2-hydroxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 135608250

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide?
The IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide (CID 135437725) is 3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide is CC(C)(C)c1cc(C(=O)N/N=C/c2cc3ccccc3cc2O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide?
The InChIKey is JQROEADHAYFIIL-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-25(2,3)20-12-18(13-21(23(20)30)26(4,5)6)24(31)28-27-15-19-11-16-9-7-8-10-17(16)14-22(19)29/h7-15,29-30H,1-6H3,(H,28,31)/b27-15+.
What are the key properties of 3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide?
3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide has a molecular weight of 418.54 g/mol, XLogP of 5.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 135437725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).