4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid

C26H43NO3 — CID 21318825

IUPAC4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-24-18-16-23(17-19-24)25(28)20-21-26(29)30/h16-19,27H,2-15,20-22H2,1H3,(H,29,30)
InChIKeyMDNGVVLXKKWWOG-UHFFFAOYSA-N
MW417.63 g/mol
LogP7.63
Rot. Bonds20

About 4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid

4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid (PubChem CID 21318825) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is 4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid
PubChem CID21318825
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-24-18-16-23(17-19-24)25(28)20-21-26(29)30/h16-19,27H,2-15,20-22H2,1H3,(H,29,30)
InChIKeyMDNGVVLXKKWWOG-UHFFFAOYSA-N
XLogP7.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid (CID 21318825) is 4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid is CCCCCCCCCCCCCCCCNc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid?
The InChIKey is MDNGVVLXKKWWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-24-18-16-23(17-19-24)25(28)20-21-26(29)30/h16-19,27H,2-15,20-22H2,1H3,(H,29,30).
What are the key properties of 4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid?
4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid has a molecular weight of 417.63 g/mol, XLogP of 7.63, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hexadecylamino)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 21318825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).