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

C29H41NO3 — CID 10527599

IUPACoctyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C29H41NO3/c1-6-7-8-9-10-14-20-33-29(32)26(23-16-12-11-13-17-23)28(31)30-27-24(21(2)3)18-15-19-25(27)22(4)5/h11-13,15-19,21-22,26H,6-10,14,20H2,1-5H3,(H,30,31)
InChIKeyZRFDPODCBFFQAS-UHFFFAOYSA-N
MW451.65 g/mol
LogP7.56
Rot. Bonds13

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

octyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (PubChem CID 10527599) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is octyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nameoctyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
PubChem CID10527599
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Nameoctyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C29H41NO3/c1-6-7-8-9-10-14-20-33-29(32)26(23-16-12-11-13-17-23)28(31)30-27-24(21(2)3)18-15-19-25(27)22(4)5/h11-13,15-19,21-22,26H,6-10,14,20H2,1-5H3,(H,30,31)
InChIKeyZRFDPODCBFFQAS-UHFFFAOYSA-N
XLogP7.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 57.56
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 octyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The IUPAC name of octyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (CID 10527599) is octyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for octyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for octyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is CCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1.
What is the InChIKey of octyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The InChIKey is ZRFDPODCBFFQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO3/c1-6-7-8-9-10-14-20-33-29(32)26(23-16-12-11-13-17-23)28(31)30-27-24(21(2)3)18-15-19-25(27)22(4)5/h11-13,15-19,21-22,26H,6-10,14,20H2,1-5H3,(H,30,31).
What are the key properties of octyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
octyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate has a molecular weight of 451.65 g/mol, XLogP of 7.56, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 10527599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).