methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate

C28H38N2O4 — CID 14899540

IUPACmethyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate
SMILESCOC(=O)C(C)(CC(C)(C)c1ccccc1)/N=N/C(C)(CC(C)(C)c1ccccc1)C(=O)OC
InChIInChI=1S/C28H38N2O4/c1-25(2,21-15-11-9-12-16-21)19-27(5,23(31)33-7)29-30-28(6,24(32)34-8)20-26(3,4)22-17-13-10-14-18-22/h9-18H,19-20H2,1-8H3/b30-29+
InChIKeyYWCUYTSQKSMIGC-QVIHXGFCSA-N
MW466.62 g/mol
LogP6.04
Rot. Bonds10

About methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate

methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate (PubChem CID 14899540) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate
PubChem CID14899540
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Namemethyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate
SMILESCOC(=O)C(C)(CC(C)(C)c1ccccc1)/N=N/C(C)(CC(C)(C)c1ccccc1)C(=O)OC
InChIInChI=1S/C28H38N2O4/c1-25(2,21-15-11-9-12-16-21)19-27(5,23(31)33-7)29-30-28(6,24(32)34-8)20-26(3,4)22-17-13-10-14-18-22/h9-18H,19-20H2,1-8H3/b30-29+
InChIKeyYWCUYTSQKSMIGC-QVIHXGFCSA-N
XLogP6.04
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.04
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'}

Analyze methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate with MolForge

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Related Compounds

methyl 2-amino-2,4-dimethyl-4-phenylpentanoate
CID 14899524
3,3,5-trimethyl-5-phenylhexanoic acid
CID 167163397
methyl 2-methyl-2-phenylbutanoate
CID 562613
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
CID 91481469
CID 91481469
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl 2-methylsulfinyl-2,2-diphenylacetate
CID 68803988
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
methyl 2-(2-methoxyethylamino)-2-phenylpropanoate
CID 62541706
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
(2,4,4,6-tetramethyl-6-phenylheptan-2-yl)benzene
CID 164800464
(2-methyl-2-phenylpropyl)carbamothioic S-acid
CID 115170506

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate?
The IUPAC name of methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate (CID 14899540) is methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate.
What is the SMILES notation for methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate?
The canonical SMILES for methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate is COC(=O)C(C)(CC(C)(C)c1ccccc1)/N=N/C(C)(CC(C)(C)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate?
The InChIKey is YWCUYTSQKSMIGC-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-25(2,21-15-11-9-12-16-21)19-27(5,23(31)33-7)29-30-28(6,24(32)34-8)20-26(3,4)22-17-13-10-14-18-22/h9-18H,19-20H2,1-8H3/b30-29+.
What are the key properties of methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate?
methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate has a molecular weight of 466.62 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate is sourced from PubChem (CID 14899540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).