[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate

C27H31NO5 — CID 10765923

IUPAC[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
SMILESC=CCO/N=C(\OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C27H31NO5/c1-8-17-32-28-24(20-13-9-18(10-14-20)22(29)26(2,3)4)33-25(31)21-15-11-19(12-16-21)23(30)27(5,6)7/h8-16H,1,17H2,2-7H3/b28-24-
InChIKeyDBJFLLHSZHVAFB-COOPMVRXSA-N
MW449.55 g/mol
LogP5.87
Rot. Bonds7

About [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate

[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate (PubChem CID 10765923) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate.

Molecular Properties

Compound Name[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
PubChem CID10765923
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
SMILESC=CCO/N=C(\OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C27H31NO5/c1-8-17-32-28-24(20-13-9-18(10-14-20)22(29)26(2,3)4)33-25(31)21-15-11-19(12-16-21)23(30)27(5,6)7/h8-16H,1,17H2,2-7H3/b28-24-
InChIKeyDBJFLLHSZHVAFB-COOPMVRXSA-N
XLogP5.87
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The IUPAC name of [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate (CID 10765923) is [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate.
What is the SMILES notation for [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The canonical SMILES for [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate is C=CCO/N=C(\OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The InChIKey is DBJFLLHSZHVAFB-COOPMVRXSA-N. The full InChI is InChI=1S/C27H31NO5/c1-8-17-32-28-24(20-13-9-18(10-14-20)22(29)26(2,3)4)33-25(31)21-15-11-19(12-16-21)23(30)27(5,6)7/h8-16H,1,17H2,2-7H3/b28-24-.
What are the key properties of [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate has a molecular weight of 449.55 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate is sourced from PubChem (CID 10765923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).