[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate

C24H22Cl3NO2 — CID 134100742

IUPAC[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
SMILESCC12CCC(C(=C\c3ccc(Cl)cc3)/C1=N/OC(=O)c1ccc(Cl)cc1Cl)C2(C)C
InChIInChI=1S/C24H22Cl3NO2/c1-23(2)19-10-11-24(23,3)21(18(19)12-14-4-6-15(25)7-5-14)28-30-22(29)17-9-8-16(26)13-20(17)27/h4-9,12-13,19H,10-11H2,1-3H3/b18-12+,28-21-
InChIKeyRAMDGVGRJCDDFW-LUGFIXERSA-N
MW462.80 g/mol
LogP7.70
Rot. Bonds3

About [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate

[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate (PubChem CID 134100742) has the molecular formula C24H22Cl3NO2 and a molecular weight of 462.80 g/mol. Its IUPAC name is [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
PubChem CID134100742
Molecular FormulaC24H22Cl3NO2
Molecular Weight462.80 g/mol
Exact Mass461.07
IUPAC Name[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
SMILESCC12CCC(C(=C\c3ccc(Cl)cc3)/C1=N/OC(=O)c1ccc(Cl)cc1Cl)C2(C)C
InChIInChI=1S/C24H22Cl3NO2/c1-23(2)19-10-11-24(23,3)21(18(19)12-14-4-6-15(25)7-5-14)28-30-22(29)17-9-8-16(26)13-20(17)27/h4-9,12-13,19H,10-11H2,1-3H3/b18-12+,28-21-
InChIKeyRAMDGVGRJCDDFW-LUGFIXERSA-N
XLogP7.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.80
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?
The IUPAC name of [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate (CID 134100742) is [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate.
What is the SMILES notation for [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?
The canonical SMILES for [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate is CC12CCC(C(=C\c3ccc(Cl)cc3)/C1=N/OC(=O)c1ccc(Cl)cc1Cl)C2(C)C.
What is the InChIKey of [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?
The InChIKey is RAMDGVGRJCDDFW-LUGFIXERSA-N. The full InChI is InChI=1S/C24H22Cl3NO2/c1-23(2)19-10-11-24(23,3)21(18(19)12-14-4-6-15(25)7-5-14)28-30-22(29)17-9-8-16(26)13-20(17)27/h4-9,12-13,19H,10-11H2,1-3H3/b18-12+,28-21-.
What are the key properties of [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?
[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate has a molecular weight of 462.80 g/mol, XLogP of 7.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 134100742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).