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

C37H57NO3 — CID 10626765

IUPAChexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C37H57NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-41-37(40)34(31-24-20-19-21-25-31)36(39)38-35-32(29(2)3)26-23-27-33(35)30(4)5/h19-21,23-27,29-30,34H,6-18,22,28H2,1-5H3,(H,38,39)
InChIKeyKDUKSJBXUKVQMP-UHFFFAOYSA-N
MW563.87 g/mol
LogP10.68
Rot. Bonds21

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

hexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (PubChem CID 10626765) has the molecular formula C37H57NO3 and a molecular weight of 563.87 g/mol. Its IUPAC name is hexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namehexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
PubChem CID10626765
Molecular FormulaC37H57NO3
Molecular Weight563.87 g/mol
Exact Mass563.43
IUPAC Namehexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C37H57NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-41-37(40)34(31-24-20-19-21-25-31)36(39)38-35-32(29(2)3)26-23-27-33(35)30(4)5/h19-21,23-27,29-30,34H,6-18,22,28H2,1-5H3,(H,38,39)
InChIKeyKDUKSJBXUKVQMP-UHFFFAOYSA-N
XLogP10.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.87
LogP ≤ 510.68
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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Related Compounds

3-Furancarboxamide, N-[2,6-bis(1-methylethyl)phe
CID 9930168
(2,6-Diisopropyl-phenyl)-carbamic acid 2-heptanoylamino-2-phenyl-ethyl ester
CID 9825108
6-Hexyl-2-oxo-tetrahydro-pyran-3-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 10045765
N-[2,6-bis(1-methylethyl)phenyl]-6-heptyltetrahydro-2-oxo-2H-pyran-3-carboxamide
CID 10363695
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid dodecyl ester
CID 10436278
(2,6-Diisopropyl-phenyl)-carbamic acid 2-dodecanoylamino-2-phenyl-ethyl ester
CID 44296941
3-Hydroxy-5,5-diphenyl-pentanoic acid (2,6-diisopropyl-phenyl)-amide
CID 9980086
Ethyl 3-benzyl-2-oxo-3-indolinecarboxylate
CID 16210738
[2-Oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2379220
Ethyl 2-cyclohexyl-3-[(3-methylphenyl)amino]-3-oxopropanoate
CID 2836833
Ethyl 2-benzyl-3-(1-naphthylamino)-3-oxopropanoate
CID 2836856
Ethyl 2-benzyl-3-{[4-(diethylamino)phenyl]amino}-3-oxopropanoate
CID 2836861

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The IUPAC name of hexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (CID 10626765) is hexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for hexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for hexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is CCCCCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1.
What is the InChIKey of hexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The InChIKey is KDUKSJBXUKVQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-41-37(40)34(31-24-20-19-21-25-31)36(39)38-35-32(29(2)3)26-23-27-33(35)30(4)5/h19-21,23-27,29-30,34H,6-18,22,28H2,1-5H3,(H,38,39).
What are the key properties of hexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
hexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate has a molecular weight of 563.87 g/mol, XLogP of 10.68, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 10626765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).