[(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate

C24H23Cl3N2O3 — CID 6198201

IUPAC[(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
SMILESCC12CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)(C/C1=N/OC(=O)c1ccccc1Cl)C2(C)C
InChIInChI=1S/C24H23Cl3N2O3/c1-22(2)23(3)8-9-24(22,21(31)28-16-11-14(25)10-15(26)12-16)13-19(23)29-32-20(30)17-6-4-5-7-18(17)27/h4-7,10-12H,8-9,13H2,1-3H3,(H,28,31)/b29-19-
InChIKeyGHJPFBKMCGVECA-CEUNXORHSA-N
MW493.82 g/mol
LogP7.01
Rot. Bonds4

About [(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate

[(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate (PubChem CID 6198201) has the molecular formula C24H23Cl3N2O3 and a molecular weight of 493.82 g/mol. Its IUPAC name is [(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
PubChem CID6198201
Molecular FormulaC24H23Cl3N2O3
Molecular Weight493.82 g/mol
Exact Mass492.08
IUPAC Name[(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
SMILESCC12CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)(C/C1=N/OC(=O)c1ccccc1Cl)C2(C)C
InChIInChI=1S/C24H23Cl3N2O3/c1-22(2)23(3)8-9-24(22,21(31)28-16-11-14(25)10-15(26)12-16)13-19(23)29-32-20(30)17-6-4-5-7-18(17)27/h4-7,10-12H,8-9,13H2,1-3H3,(H,28,31)/b29-19-
InChIKeyGHJPFBKMCGVECA-CEUNXORHSA-N
XLogP7.01
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.82
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?
The IUPAC name of [(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate (CID 6198201) is [(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate.
What is the SMILES notation for [(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?
The canonical SMILES for [(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate is CC12CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)(C/C1=N/OC(=O)c1ccccc1Cl)C2(C)C.
What is the InChIKey of [(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?
The InChIKey is GHJPFBKMCGVECA-CEUNXORHSA-N. The full InChI is InChI=1S/C24H23Cl3N2O3/c1-22(2)23(3)8-9-24(22,21(31)28-16-11-14(25)10-15(26)12-16)13-19(23)29-32-20(30)17-6-4-5-7-18(17)27/h4-7,10-12H,8-9,13H2,1-3H3,(H,28,31)/b29-19-.
What are the key properties of [(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?
[(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate has a molecular weight of 493.82 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate is sourced from PubChem (CID 6198201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).