[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate

C30H30N4O3 — CID 23428451

IUPAC[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
SMILESCC12CCC(C(=O)Nc3ccc(/N=N/c4ccccc4)cc3)(C/C1=N\OC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C30H30N4O3/c1-28(2)29(3)18-19-30(28,20-25(29)34-37-26(35)21-10-6-4-7-11-21)27(36)31-22-14-16-24(17-15-22)33-32-23-12-8-5-9-13-23/h4-17H,18-20H2,1-3H3,(H,31,36)/b33-32+,34-25+
InChIKeyLFRYQMKZNJMHTG-PARHTJLUSA-N
MW494.60 g/mol
LogP7.47
Rot. Bonds6

About [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate

[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate (PubChem CID 23428451) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate.

Molecular Properties

Compound Name[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
PubChem CID23428451
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
SMILESCC12CCC(C(=O)Nc3ccc(/N=N/c4ccccc4)cc3)(C/C1=N\OC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C30H30N4O3/c1-28(2)29(3)18-19-30(28,20-25(29)34-37-26(35)21-10-6-4-7-11-21)27(36)31-22-14-16-24(17-15-22)33-32-23-12-8-5-9-13-23/h4-17H,18-20H2,1-3H3,(H,31,36)/b33-32+,34-25+
InChIKeyLFRYQMKZNJMHTG-PARHTJLUSA-N
XLogP7.47
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?
The IUPAC name of [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate (CID 23428451) is [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate.
What is the SMILES notation for [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?
The canonical SMILES for [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate is CC12CCC(C(=O)Nc3ccc(/N=N/c4ccccc4)cc3)(C/C1=N\OC(=O)c1ccccc1)C2(C)C.
What is the InChIKey of [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?
The InChIKey is LFRYQMKZNJMHTG-PARHTJLUSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-28(2)29(3)18-19-30(28,20-25(29)34-37-26(35)21-10-6-4-7-11-21)27(36)31-22-14-16-24(17-15-22)33-32-23-12-8-5-9-13-23/h4-17H,18-20H2,1-3H3,(H,31,36)/b33-32+,34-25+.
What are the key properties of [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?
[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate has a molecular weight of 494.60 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate is sourced from PubChem (CID 23428451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).