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

C35H53NO3 — CID 10578265

IUPACtetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCCCCCCCCCC(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C35H53NO3/c1-7-8-9-10-11-12-13-14-15-17-21-28(6)39-35(38)32(29-22-18-16-19-23-29)34(37)36-33-30(26(2)3)24-20-25-31(33)27(4)5/h16,18-20,22-28,32H,7-15,17,21H2,1-6H3,(H,36,37)
InChIKeyDHWGXBWBAOFDKI-UHFFFAOYSA-N
MW535.81 g/mol
LogP9.90
Rot. Bonds18

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

tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (PubChem CID 10578265) has the molecular formula C35H53NO3 and a molecular weight of 535.81 g/mol. Its IUPAC name is tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nametetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
PubChem CID10578265
Molecular FormulaC35H53NO3
Molecular Weight535.81 g/mol
Exact Mass535.40
IUPAC Nametetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCCCCCCCCCC(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C35H53NO3/c1-7-8-9-10-11-12-13-14-15-17-21-28(6)39-35(38)32(29-22-18-16-19-23-29)34(37)36-33-30(26(2)3)24-20-25-31(33)27(4)5/h16,18-20,22-28,32H,7-15,17,21H2,1-6H3,(H,36,37)
InChIKeyDHWGXBWBAOFDKI-UHFFFAOYSA-N
XLogP9.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.81
LogP ≤ 59.90
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 tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The IUPAC name of tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (CID 10578265) is tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is CCCCCCCCCCCCC(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1.
What is the InChIKey of tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The InChIKey is DHWGXBWBAOFDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53NO3/c1-7-8-9-10-11-12-13-14-15-17-21-28(6)39-35(38)32(29-22-18-16-19-23-29)34(37)36-33-30(26(2)3)24-20-25-31(33)27(4)5/h16,18-20,22-28,32H,7-15,17,21H2,1-6H3,(H,36,37).
What are the key properties of tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate has a molecular weight of 535.81 g/mol, XLogP of 9.90, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 10578265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).