dodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate

C36H55NO3 — CID 10530684

IUPACdodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate
SMILESCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1
InChIInChI=1S/C36H55NO3/c1-8-9-10-11-12-13-14-15-16-20-23-40-36(39)33(29-21-18-17-19-22-29)35(38)37-34-31(27(4)5)24-30(26(2)3)25-32(34)28(6)7/h17-19,21-22,24-28,33H,8-16,20,23H2,1-7H3,(H,37,38)
InChIKeyLDVPYBRBBWHNMJ-UHFFFAOYSA-N
MW549.84 g/mol
LogP10.24
Rot. Bonds18

About dodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate

dodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate (PubChem CID 10530684) has the molecular formula C36H55NO3 and a molecular weight of 549.84 g/mol. Its IUPAC name is dodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate.

Molecular Properties

Compound Namedodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate
PubChem CID10530684
Molecular FormulaC36H55NO3
Molecular Weight549.84 g/mol
Exact Mass549.42
IUPAC Namedodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate
SMILESCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1
InChIInChI=1S/C36H55NO3/c1-8-9-10-11-12-13-14-15-16-20-23-40-36(39)33(29-21-18-17-19-22-29)35(38)37-34-31(27(4)5)24-30(26(2)3)25-32(34)28(6)7/h17-19,21-22,24-28,33H,8-16,20,23H2,1-7H3,(H,37,38)
InChIKeyLDVPYBRBBWHNMJ-UHFFFAOYSA-N
XLogP10.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.84
LogP ≤ 510.24
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-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate?
The IUPAC name of dodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate (CID 10530684) is dodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate.
What is the SMILES notation for dodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate?
The canonical SMILES for dodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate is CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1.
What is the InChIKey of dodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate?
The InChIKey is LDVPYBRBBWHNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55NO3/c1-8-9-10-11-12-13-14-15-16-20-23-40-36(39)33(29-21-18-17-19-22-29)35(38)37-34-31(27(4)5)24-30(26(2)3)25-32(34)28(6)7/h17-19,21-22,24-28,33H,8-16,20,23H2,1-7H3,(H,37,38).
What are the key properties of dodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate?
dodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate has a molecular weight of 549.84 g/mol, XLogP of 10.24, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-oxo-2-phenyl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate is sourced from PubChem (CID 10530684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).