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

C28H39NO3 — CID 10670637

IUPACheptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C28H39NO3/c1-6-7-8-9-13-19-32-28(31)25(22-15-11-10-12-16-22)27(30)29-26-23(20(2)3)17-14-18-24(26)21(4)5/h10-12,14-18,20-21,25H,6-9,13,19H2,1-5H3,(H,29,30)
InChIKeyIYUVUGBSWSXNOM-UHFFFAOYSA-N
MW437.62 g/mol
LogP7.17
Rot. Bonds12

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

heptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (PubChem CID 10670637) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is heptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nameheptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
PubChem CID10670637
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Nameheptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C28H39NO3/c1-6-7-8-9-13-19-32-28(31)25(22-15-11-10-12-16-22)27(30)29-26-23(20(2)3)17-14-18-24(26)21(4)5/h10-12,14-18,20-21,25H,6-9,13,19H2,1-5H3,(H,29,30)
InChIKeyIYUVUGBSWSXNOM-UHFFFAOYSA-N
XLogP7.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The IUPAC name of heptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (CID 10670637) is heptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for heptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for heptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is CCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1.
What is the InChIKey of heptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The InChIKey is IYUVUGBSWSXNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO3/c1-6-7-8-9-13-19-32-28(31)25(22-15-11-10-12-16-22)27(30)29-26-23(20(2)3)17-14-18-24(26)21(4)5/h10-12,14-18,20-21,25H,6-9,13,19H2,1-5H3,(H,29,30).
What are the key properties of heptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
heptyl 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, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 10670637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).