[4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate

C33H37NO6 — CID 4015800

IUPAC[4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C33H37NO6/c1-21-8-10-23(11-9-21)31(38)40-27-14-12-22(13-15-27)28(35)20-39-29(36)19-34-30(37)24-16-25(32(2,3)4)18-26(17-24)33(5,6)7/h8-18H,19-20H2,1-7H3,(H,34,37)
InChIKeyXTKHTDCEBOLADR-UHFFFAOYSA-N
MW543.66 g/mol
LogP5.97
Rot. Bonds8

About [4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate

[4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate (PubChem CID 4015800) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is [4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate
PubChem CID4015800
Molecular FormulaC33H37NO6
Molecular Weight543.66 g/mol
Exact Mass543.26
IUPAC Name[4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C33H37NO6/c1-21-8-10-23(11-9-21)31(38)40-27-14-12-22(13-15-27)28(35)20-39-29(36)19-34-30(37)24-16-25(32(2,3)4)18-26(17-24)33(5,6)7/h8-18H,19-20H2,1-7H3,(H,34,37)
InChIKeyXTKHTDCEBOLADR-UHFFFAOYSA-N
XLogP5.97
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 4266462
[4-[2-(2-benzamidoacetyl)oxyacetyl]phenyl] benzoate
CID 2067592
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854515
[4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 5167710
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 42007014
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885033
[4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate
CID 3571413
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 18289243
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854460
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate
CID 126188973

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate (CID 4015800) is [4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc1.
What is the InChIKey of [4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate?
The InChIKey is XTKHTDCEBOLADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO6/c1-21-8-10-23(11-9-21)31(38)40-27-14-12-22(13-15-27)28(35)20-39-29(36)19-34-30(37)24-16-25(32(2,3)4)18-26(17-24)33(5,6)7/h8-18H,19-20H2,1-7H3,(H,34,37).
What are the key properties of [4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate?
[4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate has a molecular weight of 543.66 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 4015800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).