3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide

C23H29ClN2O2 — CID 137034772

IUPAC3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl
InChIInChI=1S/C23H29ClN2O2/c1-14-8-9-16(12-19(14)24)21(28)26-25-13-15-10-17(22(2,3)4)20(27)18(11-15)23(5,6)7/h8-13,27H,1-7H3,(H,26,28)/b25-13-
InChIKeyVQMXDOCAPGHPAE-MXAYSNPKSA-N
MW400.95 g/mol
LogP5.71
Rot. Bonds3

About 3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide

3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide (PubChem CID 137034772) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
PubChem CID137034772
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl
InChIInChI=1S/C23H29ClN2O2/c1-14-8-9-16(12-19(14)24)21(28)26-25-13-15-10-17(22(2,3)4)20(27)18(11-15)23(5,6)7/h8-13,27H,1-7H3,(H,26,28)/b25-13-
InChIKeyVQMXDOCAPGHPAE-MXAYSNPKSA-N
XLogP5.71
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 136767804
3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 135437571
3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 3506052
3-chloro-4-methyl-N-(pyridin-3-ylmethylideneamino)benzamide
CID 1072497
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 2047519
4-chloro-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 137021928
3-chloro-4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 126058288
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 136712141
3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126062015
3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide
CID 137173876
3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 137261799
3-chloro-4-methyl-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 126059607

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide (CID 137034772) is 3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide?
The InChIKey is VQMXDOCAPGHPAE-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-14-8-9-16(12-19(14)24)21(28)26-25-13-15-10-17(22(2,3)4)20(27)18(11-15)23(5,6)7/h8-13,27H,1-7H3,(H,26,28)/b25-13-.
What are the key properties of 3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide?
3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide has a molecular weight of 400.95 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 137034772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).