2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide

C23H19Cl3N2O2 — CID 126061899

IUPAC2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(COc2c(Cl)cc(/C=N\NC(=O)c3ccc(C)cc3Cl)cc2Cl)cc1
InChIInChI=1S/C23H19Cl3N2O2/c1-14-3-6-16(7-4-14)13-30-22-20(25)10-17(11-21(22)26)12-27-28-23(29)18-8-5-15(2)9-19(18)24/h3-12H,13H2,1-2H3,(H,28,29)/b27-12-
InChIKeyIXYQEYAUKDGUDE-PPDIBHTLSA-N
MW461.78 g/mol
LogP6.61
Rot. Bonds6

About 2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide (PubChem CID 126061899) has the molecular formula C23H19Cl3N2O2 and a molecular weight of 461.78 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
PubChem CID126061899
Molecular FormulaC23H19Cl3N2O2
Molecular Weight461.78 g/mol
Exact Mass460.05
IUPAC Name2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(COc2c(Cl)cc(/C=N\NC(=O)c3ccc(C)cc3Cl)cc2Cl)cc1
InChIInChI=1S/C23H19Cl3N2O2/c1-14-3-6-16(7-4-14)13-30-22-20(25)10-17(11-21(22)26)12-27-28-23(29)18-8-5-15(2)9-19(18)24/h3-12H,13H2,1-2H3,(H,28,29)/b27-12-
InChIKeyIXYQEYAUKDGUDE-PPDIBHTLSA-N
XLogP6.61
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 126057683
2-chloro-4-methyl-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126060012
2-chloro-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137170826
2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126060470
2-chloro-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126058298
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7369666
N-[(E)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126332611
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126312281
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341960
N-[(Z)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-chloro-4-methylbenzamide
CID 126059918
N-[(Z)-[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126016397
2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide
CID 71952051

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide (CID 126061899) is 2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide is Cc1ccc(COc2c(Cl)cc(/C=N\NC(=O)c3ccc(C)cc3Cl)cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide?
The InChIKey is IXYQEYAUKDGUDE-PPDIBHTLSA-N. The full InChI is InChI=1S/C23H19Cl3N2O2/c1-14-3-6-16(7-4-14)13-30-22-20(25)10-17(11-21(22)26)12-27-28-23(29)18-8-5-15(2)9-19(18)24/h3-12H,13H2,1-2H3,(H,28,29)/b27-12-.
What are the key properties of 2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide?
2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 461.78 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126061899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).