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

C33H49NO3 — CID 10436278

IUPACdodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C33H49NO3/c1-6-7-8-9-10-11-12-13-14-18-24-37-33(36)30(27-20-16-15-17-21-27)32(35)34-31-28(25(2)3)22-19-23-29(31)26(4)5/h15-17,19-23,25-26,30H,6-14,18,24H2,1-5H3,(H,34,35)
InChIKeyUPDIQEKNPVBXAI-UHFFFAOYSA-N
MW507.76 g/mol
LogP9.12
Rot. Bonds17

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

dodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (PubChem CID 10436278) has the molecular formula C33H49NO3 and a molecular weight of 507.76 g/mol. Its IUPAC name is dodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namedodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
PubChem CID10436278
Molecular FormulaC33H49NO3
Molecular Weight507.76 g/mol
Exact Mass507.37
IUPAC Namedodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C33H49NO3/c1-6-7-8-9-10-11-12-13-14-18-24-37-33(36)30(27-20-16-15-17-21-27)32(35)34-31-28(25(2)3)22-19-23-29(31)26(4)5/h15-17,19-23,25-26,30H,6-14,18,24H2,1-5H3,(H,34,35)
InChIKeyUPDIQEKNPVBXAI-UHFFFAOYSA-N
XLogP9.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.76
LogP ≤ 59.12
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 dodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The IUPAC name of dodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (CID 10436278) is dodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for dodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for dodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1.
What is the InChIKey of dodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The InChIKey is UPDIQEKNPVBXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO3/c1-6-7-8-9-10-11-12-13-14-18-24-37-33(36)30(27-20-16-15-17-21-27)32(35)34-31-28(25(2)3)22-19-23-29(31)26(4)5/h15-17,19-23,25-26,30H,6-14,18,24H2,1-5H3,(H,34,35).
What are the key properties of dodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
dodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate has a molecular weight of 507.76 g/mol, XLogP of 9.12, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 10436278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).