ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate

C29H46FNO2 — CID 20536473

IUPACethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(/C=C/C=C/C(=O)OCC)c(F)c1
InChIInChI=1S/C29H46FNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-24-31-27-23-22-26(28(30)25-27)20-17-18-21-29(32)33-4-2/h17-18,20-23,25,31H,3-16,19,24H2,1-2H3/b20-17+,21-18+
InChIKeyDVMIGKVHNKGPAG-PHEFWILJSA-N
MW459.69 g/mol
LogP8.85
Rot. Bonds20

About ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate

ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate (PubChem CID 20536473) has the molecular formula C29H46FNO2 and a molecular weight of 459.69 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate
PubChem CID20536473
Molecular FormulaC29H46FNO2
Molecular Weight459.69 g/mol
Exact Mass459.35
IUPAC Nameethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(/C=C/C=C/C(=O)OCC)c(F)c1
InChIInChI=1S/C29H46FNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-24-31-27-23-22-26(28(30)25-27)20-17-18-21-29(32)33-4-2/h17-18,20-23,25,31H,3-16,19,24H2,1-2H3/b20-17+,21-18+
InChIKeyDVMIGKVHNKGPAG-PHEFWILJSA-N
XLogP8.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.69
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate (CID 20536473) is ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate is CCCCCCCCCCCCCCCCNc1ccc(/C=C/C=C/C(=O)OCC)c(F)c1.
What is the InChIKey of ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate?
The InChIKey is DVMIGKVHNKGPAG-PHEFWILJSA-N. The full InChI is InChI=1S/C29H46FNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-24-31-27-23-22-26(28(30)25-27)20-17-18-21-29(32)33-4-2/h17-18,20-23,25,31H,3-16,19,24H2,1-2H3/b20-17+,21-18+.
What are the key properties of ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate?
ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate has a molecular weight of 459.69 g/mol, XLogP of 8.85, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[2-fluoro-4-(hexadecylamino)phenyl]penta-2,4-dienoate is sourced from PubChem (CID 20536473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).