ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate

C24H35NO2 — CID 54246822

IUPACethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate
SMILESC=CCCCCCCCCCNc1ccc(C=CC=CC(=O)OCC)cc1
InChIInChI=1S/C24H35NO2/c1-3-5-6-7-8-9-10-11-14-21-25-23-19-17-22(18-20-23)15-12-13-16-24(26)27-4-2/h3,12-13,15-20,25H,1,4-11,14,21H2,2H3
InChIKeyQTVOJXYMHUREKD-UHFFFAOYSA-N
MW369.55 g/mol
LogP6.54
Rot. Bonds15

About ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate

ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate (PubChem CID 54246822) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate
PubChem CID54246822
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Nameethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate
SMILESC=CCCCCCCCCCNc1ccc(C=CC=CC(=O)OCC)cc1
InChIInChI=1S/C24H35NO2/c1-3-5-6-7-8-9-10-11-14-21-25-23-19-17-22(18-20-23)15-12-13-16-24(26)27-4-2/h3,12-13,15-20,25H,1,4-11,14,21H2,2H3
InChIKeyQTVOJXYMHUREKD-UHFFFAOYSA-N
XLogP6.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
CID 57184227
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CID 54047966
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate
CID 54494478
ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride
CID 140968194
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate
CID 57106401
ethyl 3-[4-[14-(4-phenylmethoxyphenyl)tetradecylamino]phenyl]prop-2-enoate
CID 57315143
ethyl 6-(4-formylanilino)hexanoate
CID 22448233
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
(E)-3-[4-(tetradecylamino)phenyl]prop-2-enal
CID 88747551
4-ethyl-N-hept-6-enyl-3-methylaniline
CID 114250202

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate?
The IUPAC name of ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate (CID 54246822) is ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate?
The canonical SMILES for ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate is C=CCCCCCCCCCNc1ccc(C=CC=CC(=O)OCC)cc1.
What is the InChIKey of ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate?
The InChIKey is QTVOJXYMHUREKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2/c1-3-5-6-7-8-9-10-11-14-21-25-23-19-17-22(18-20-23)15-12-13-16-24(26)27-4-2/h3,12-13,15-20,25H,1,4-11,14,21H2,2H3.
What are the key properties of ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate?
ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate has a molecular weight of 369.55 g/mol, XLogP of 6.54, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate is sourced from PubChem (CID 54246822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).