[(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate

C29H33NO4 — CID 24848461

IUPAC[(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON(OCc2ccccc2)C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H33NO4/c1-28(2,3)24-16-12-22(13-17-24)26(31)30(33-20-21-10-8-7-9-11-21)34-27(32)23-14-18-25(19-15-23)29(4,5)6/h7-19H,20H2,1-6H3
InChIKeyIANPLYMDDDBEEK-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.63
Rot. Bonds5

About [(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate

[(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate (PubChem CID 24848461) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate
PubChem CID24848461
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name[(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON(OCc2ccccc2)C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H33NO4/c1-28(2,3)24-16-12-22(13-17-24)26(31)30(33-20-21-10-8-7-9-11-21)34-27(32)23-14-18-25(19-15-23)29(4,5)6/h7-19H,20H2,1-6H3
InChIKeyIANPLYMDDDBEEK-UHFFFAOYSA-N
XLogP6.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate?
The IUPAC name of [(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate (CID 24848461) is [(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate.
What is the SMILES notation for [(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate?
The canonical SMILES for [(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)ON(OCc2ccccc2)C(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate?
The InChIKey is IANPLYMDDDBEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-28(2,3)24-16-12-22(13-17-24)26(31)30(33-20-21-10-8-7-9-11-21)34-27(32)23-14-18-25(19-15-23)29(4,5)6/h7-19H,20H2,1-6H3.
What are the key properties of [(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate?
[(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate has a molecular weight of 459.59 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate is sourced from PubChem (CID 24848461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).