[1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate

C38H42N2O4 — CID 134984846

IUPAC[1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(Cc1ccccc1)(/N=N/C(Cc1ccccc1)(OC(=O)C(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H42N2O4/c1-35(2,3)33(41)43-37(31-23-15-9-16-24-31,27-29-19-11-7-12-20-29)39-40-38(32-25-17-10-18-26-32,44-34(42)36(4,5)6)28-30-21-13-8-14-22-30/h7-26H,27-28H2,1-6H3/b40-39+
InChIKeySCWXQOZCYQFVES-XQQUEIPISA-N
MW590.76 g/mol
LogP8.81
Rot. Bonds10

About [1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate

[1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate (PubChem CID 134984846) has the molecular formula C38H42N2O4 and a molecular weight of 590.76 g/mol. Its IUPAC name is [1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate
PubChem CID134984846
Molecular FormulaC38H42N2O4
Molecular Weight590.76 g/mol
Exact Mass590.31
IUPAC Name[1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(Cc1ccccc1)(/N=N/C(Cc1ccccc1)(OC(=O)C(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H42N2O4/c1-35(2,3)33(41)43-37(31-23-15-9-16-24-31,27-29-19-11-7-12-20-29)39-40-38(32-25-17-10-18-26-32,44-34(42)36(4,5)6)28-30-21-13-8-14-22-30/h7-26H,27-28H2,1-6H3/b40-39+
InChIKeySCWXQOZCYQFVES-XQQUEIPISA-N
XLogP8.81
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
propan-2-yl 2-hydroxy-2,3-diphenylpropanoate
CID 68875154
2-methyl-2,3-diphenyl-N-propan-2-ylpropanamide
CID 110299373
1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate
CID 53242601
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate
CID 134892502
1,1,2-triphenylethyl carbonochloridate
CID 87256943
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
2,2-dimethylpropane;2,2-dimethylpropylbenzene;2,2,3-trimethylbutane
CID 159235518
(2-methyl-1-phenylpropan-2-yl) N-propan-2-ylcarbamate
CID 66626118
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate (CID 134984846) is [1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(Cc1ccccc1)(/N=N/C(Cc1ccccc1)(OC(=O)C(C)(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate?
The InChIKey is SCWXQOZCYQFVES-XQQUEIPISA-N. The full InChI is InChI=1S/C38H42N2O4/c1-35(2,3)33(41)43-37(31-23-15-9-16-24-31,27-29-19-11-7-12-20-29)39-40-38(32-25-17-10-18-26-32,44-34(42)36(4,5)6)28-30-21-13-8-14-22-30/h7-26H,27-28H2,1-6H3/b40-39+.
What are the key properties of [1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate?
[1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate has a molecular weight of 590.76 g/mol, XLogP of 8.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134984846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).