2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate

C28H39NO3 — CID 10599115

IUPAC2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCC(C)(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C28H39NO3/c1-8-9-18-28(6,7)32-27(31)24(21-14-11-10-12-15-21)26(30)29-25-22(19(2)3)16-13-17-23(25)20(4)5/h10-17,19-20,24H,8-9,18H2,1-7H3,(H,29,30)
InChIKeyMIGQWALYIGJROC-UHFFFAOYSA-N
MW437.62 g/mol
LogP7.17
Rot. Bonds10

About 2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate

2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (PubChem CID 10599115) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
PubChem CID10599115
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Name2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCC(C)(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C28H39NO3/c1-8-9-18-28(6,7)32-27(31)24(21-14-11-10-12-15-21)26(30)29-25-22(19(2)3)16-13-17-23(25)20(4)5/h10-17,19-20,24H,8-9,18H2,1-7H3,(H,29,30)
InChIKeyMIGQWALYIGJROC-UHFFFAOYSA-N
XLogP7.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The IUPAC name of 2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (CID 10599115) is 2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for 2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for 2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is CCCCC(C)(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1.
What is the InChIKey of 2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The InChIKey is MIGQWALYIGJROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO3/c1-8-9-18-28(6,7)32-27(31)24(21-14-11-10-12-15-21)26(30)29-25-22(19(2)3)16-13-17-23(25)20(4)5/h10-17,19-20,24H,8-9,18H2,1-7H3,(H,29,30).
What are the key properties of 2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate has a molecular weight of 437.62 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 10599115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).