3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide

C20H22Cl2N2O2 — CID 137173876

IUPAC3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide
SMILESCC(C)c1cc(/C=N\NC(=O)c2ccc(Cl)c(Cl)c2)cc(C(C)C)c1O
InChIInChI=1S/C20H22Cl2N2O2/c1-11(2)15-7-13(8-16(12(3)4)19(15)25)10-23-24-20(26)14-5-6-17(21)18(22)9-14/h5-12,25H,1-4H3,(H,24,26)/b23-10-
InChIKeyCFVJMIGGZZSHBG-RMORIDSASA-N
MW393.31 g/mol
LogP5.71
Rot. Bonds5

About 3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide

3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide (PubChem CID 137173876) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide
PubChem CID137173876
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide
SMILESCC(C)c1cc(/C=N\NC(=O)c2ccc(Cl)c(Cl)c2)cc(C(C)C)c1O
InChIInChI=1S/C20H22Cl2N2O2/c1-11(2)15-7-13(8-16(12(3)4)19(15)25)10-23-24-20(26)14-5-6-17(21)18(22)9-14/h5-12,25H,1-4H3,(H,24,26)/b23-10-
InChIKeyCFVJMIGGZZSHBG-RMORIDSASA-N
XLogP5.71
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
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

3,4-dichloro-N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3588824
5-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid
CID 94849130
3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137034772
3,4-dichloro-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 780461
2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide
CID 137173877
4-chloro-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 137021928
N-[(Z)-[(E)-but-2-enylidene]amino]-3,4-dichlorobenzamide
CID 6246677
N-(but-2-enylideneamino)-3,4-dichlorobenzamide
CID 6842493
5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid
CID 59092103
3,4-dichloro-N-(furan-2-ylmethylideneamino)benzamide
CID 4991897
[4-[(naphthalene-2-carbonylhydrazinylidene)methyl]phenyl] 3,4-dichlorobenzoate
CID 3837309
3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide
CID 59092022

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide?
The IUPAC name of 3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide (CID 137173876) is 3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide is CC(C)c1cc(/C=N\NC(=O)c2ccc(Cl)c(Cl)c2)cc(C(C)C)c1O.
What is the InChIKey of 3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide?
The InChIKey is CFVJMIGGZZSHBG-RMORIDSASA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c1-11(2)15-7-13(8-16(12(3)4)19(15)25)10-23-24-20(26)14-5-6-17(21)18(22)9-14/h5-12,25H,1-4H3,(H,24,26)/b23-10-.
What are the key properties of 3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide?
3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide has a molecular weight of 393.31 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 137173876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).