[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate

C28H35NO5 — CID 10695494

IUPAC[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
SMILESCC(C)(C)O/N=C(\OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H35NO5/c1-26(2,3)22(30)18-10-14-20(15-11-18)24(29-34-28(7,8)9)33-25(32)21-16-12-19(13-17-21)23(31)27(4,5)6/h10-17H,1-9H3/b29-24-
InChIKeyVHLPNIKNUPZZRV-OLFWJLLRSA-N
MW465.59 g/mol
LogP6.48
Rot. Bonds5

About [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate

[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate (PubChem CID 10695494) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate.

Molecular Properties

Compound Name[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
PubChem CID10695494
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
SMILESCC(C)(C)O/N=C(\OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H35NO5/c1-26(2,3)22(30)18-10-14-20(15-11-18)24(29-34-28(7,8)9)33-25(32)21-16-12-19(13-17-21)23(31)27(4,5)6/h10-17H,1-9H3/b29-24-
InChIKeyVHLPNIKNUPZZRV-OLFWJLLRSA-N
XLogP6.48
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The IUPAC name of [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate (CID 10695494) is [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate.
What is the SMILES notation for [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The canonical SMILES for [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate is CC(C)(C)O/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-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The InChIKey is VHLPNIKNUPZZRV-OLFWJLLRSA-N. The full InChI is InChI=1S/C28H35NO5/c1-26(2,3)22(30)18-10-14-20(15-11-18)24(29-34-28(7,8)9)33-25(32)21-16-12-19(13-17-21)23(31)27(4,5)6/h10-17H,1-9H3/b29-24-.
What are the key properties of [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate has a molecular weight of 465.59 g/mol, XLogP of 6.48, 5 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-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate is sourced from PubChem (CID 10695494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).